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ENAMINE-ZINC03356991

 MMsINC code: MMs01393347
Type: Neutral
Formula: C11H9ClN2O2S
SMILES:   Clc1cc(-n2ccnc2SCC(O)=O)ccc1
InChI:   InChI=1/C11H9ClN2O2S/c12-8-2-1-3-9(6-8)14-5-4-13-11(14)17-7-10(15)16/h1-6H,7H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=50.3479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.724 g/mol  logS: -4.06024  SlogP: 2.7024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654039  Sterimol/B1: 2.16565  Sterimol/B2: 4.62702  Sterimol/B3: 4.85388
  Sterimol/B4: 6.13677  Sterimol/L: 13.2724 
 
 Surface and Volume Properties
  Accessible surface: 465.954  Positive charged surface: 240.022  Negative charged surface: 225.932  Volume: 225.625
  Hydrophobic surface: 311.494  Hydrophilic surface: 154.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01393348
ENAMINE-ZINC03356991