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PUBCHEM-ZINC06416766
MMsINC code: MMs03717830
Type:
Neutral
Formula:
C
1
4
H
2
0
N
2
O
5
S
2
SMILES:
S1CCCC1CC(=O)NC(C(O)=O)C1SCC(C)C(=N1)C(O)=O
InChI:
InChI=1/C14H20N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h7-8,11-12H,2-6H2,1H3,(H,15,17)(H,18,19)(H,20,21)/t7-,8+,11-,12+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=89.6805 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 360.455 g/mol
logS: -2.71223
SlogP: 1.0761
Reactive groups: 0
Topological Properties
Globularity: 0.0536096
Sterimol/B1: 3.12539
Sterimol/B2: 3.35319
Sterimol/B3: 3.78506
Sterimol/B4: 8.00512
Sterimol/L: 16.137
Surface and Volume Properties
Accessible surface: 578.614
Positive charged surface: 395.032
Negative charged surface: 183.581
Volume: 309.375
Hydrophobic surface: 305.211
Hydrophilic surface: 273.403
Pharmacophoric Properties
Hydrogen bond donors: 5
Hydrogen bond acceptors: 6
Acid groups: 0
Basic groups: 0
Chiral centers: 4
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
MMs03717831
PUBCHEM-ZINC06416766