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NCID-ZINC04536308
MMsINC code: MMs02390315
Type:
Neutral
Formula:
C
1
8
H
3
4
ClN
2
O
8
PS
SMILES:
ClC(C(NC(=O)C1N(CC(C1)CCC)C)C1OC(SC)C(OP(O)(O)=O)C(O)C1O)C
InChI:
InChI=1/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9-,10-,11+,12-,13-,14+,15-,16+,18+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=62.4884 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 504.969 g/mol
logS: -2.88213
SlogP: -0.1438
Reactive groups: 0
Topological Properties
Globularity: 0.0632038
Sterimol/B1: 3.17831
Sterimol/B2: 4.88552
Sterimol/B3: 5.23035
Sterimol/B4: 5.48536
Sterimol/L: 20.2516
Surface and Volume Properties
Accessible surface: 734.241
Positive charged surface: 498.491
Negative charged surface: 235.75
Volume: 437.375
Hydrophobic surface: 431.57
Hydrophilic surface: 302.671
Pharmacophoric Properties
Hydrogen bond donors: 6
Hydrogen bond acceptors: 9
Acid groups: 0
Basic groups: 0
Chiral centers: 9
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
MMs02390316
NCID-ZINC04536308