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PUBCHEM-ZINC05651187
MMsINC code: MMs03337465
Type:
Ionized
Formula:
C
1
7
H
3
2
ClN
2
O
5
S+
SMILES:
ClC(C(NC(=O)C1[NH2+]CCC(C1)CC)C1OC(SC)C(O)C(O)C1O)C
InChI:
InChI=1/C17H31ClN2O5S/c1-4-9-5-6-19-10(7-9)16(24)20-11(8(2)18)15-13(22)12(21)14(23)17(25-15)26-3/h8-15,17,19,21-23H,4-7H2,1-3H3,(H,20,24)/p+1/t8-,9+,10-,11+,12-,13+,14+,15+,17+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=77.2127 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 411.971 g/mol
logS: -2.93921
SlogP: -0.559
Reactive groups: 0
Topological Properties
Globularity: 0.101711
Sterimol/B1: 2.35868
Sterimol/B2: 4.22859
Sterimol/B3: 6.19235
Sterimol/B4: 6.37247
Sterimol/L: 16.5871
Surface and Volume Properties
Accessible surface: 642.582
Positive charged surface: 440.921
Negative charged surface: 201.661
Volume: 383.5
Hydrophobic surface: 368.721
Hydrophilic surface: 273.861
Pharmacophoric Properties
Hydrogen bond donors: 4
Hydrogen bond acceptors: 5
Acid groups: 0
Basic groups: 1
Chiral centers: 9
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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Parent related molecule:
MMs03337464
PUBCHEM-ZINC05651187