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CHEMBRIDGE-ZINC04674103

 MMsINC code: MMs00775856
Type: Ionized
Formula: C17H10ClN2O3S2-
SMILES:   Clc1c2c(sc1C(=O)NC(=S)Nc1ccc(cc1)C(=O)[O-])cccc2
InChI:   InChI=1/C17H11ClN2O3S2/c18-13-11-3-1-2-4-12(11)25-14(13)15(21)20-17(24)19-10-7-5-9(6-8-10)16(22)23/h1-8H,(H,22,23)(H2,19,20,21,24)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.863 g/mol  logS: -7.43585  SlogP: 3.045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153714  Sterimol/B1: 2.74423  Sterimol/B2: 3.21789  Sterimol/B3: 3.68602
  Sterimol/B4: 6.19536  Sterimol/L: 19.5603 
 
 Surface and Volume Properties
  Accessible surface: 601.182  Positive charged surface: 221.758  Negative charged surface: 373.467  Volume: 322.25
  Hydrophobic surface: 397.811  Hydrophilic surface: 203.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00775855
CHEMBRIDGE-ZINC04674103