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PUBCHEM-ZINC06884109

 MMsINC code: MMs03888363
Type: Neutral
Formula: C13H11ClN2O2S2
SMILES:   Clc1cc2nc(sc2cc1)SCC(=O)N1CCCC1=O
InChI:   InChI=1/C13H11ClN2O2S2/c14-8-3-4-10-9(6-8)15-13(20-10)19-7-12(18)16-5-1-2-11(16)17/h3-4,6H,1-2,5,7H2

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Potential Energy
Epot(MMFF94)=29.5984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.828 g/mol  logS: -5.11384  SlogP: 3.1908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111736  Sterimol/B1: 2.60803  Sterimol/B2: 2.84185  Sterimol/B3: 2.86586
  Sterimol/B4: 5.47709  Sterimol/L: 18.1081 
 
 Surface and Volume Properties
  Accessible surface: 523.408  Positive charged surface: 255.959  Negative charged surface: 267.449  Volume: 268.75
  Hydrophobic surface: 387.727  Hydrophilic surface: 135.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.