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CHEMBRIDGE-ZINC04674103

 MMsINC code: MMs00775855
Type: Neutral
Formula: C17H11ClN2O3S2
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)

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Potential Energy
Epot(MMFF94)=117.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.871 g/mol  logS: -7.1754  SlogP: 4.3797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105811  Sterimol/B1: 2.80782  Sterimol/B2: 2.9006  Sterimol/B3: 4.21896
  Sterimol/B4: 4.51882  Sterimol/L: 19.8715 
 
 Surface and Volume Properties
  Accessible surface: 598.251  Positive charged surface: 263.789  Negative charged surface: 328.568  Volume: 320.625
  Hydrophobic surface: 394.896  Hydrophilic surface: 203.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00775856
CHEMBRIDGE-ZINC04674103