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OAKWOOD-ZINC04253383

 MMsINC code: MMs02550045
Type: Neutral
Formula: C12H10ClNO2S
SMILES:   Clc1cc(NC(C(O)=O)c2sccc2)ccc1
InChI:   InChI=1/C12H10ClNO2S/c13-8-3-1-4-9(7-8)14-11(12(15)16)10-5-2-6-17-10/h1-7,11,14H,(H,15,16)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=66.5469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.736 g/mol  logS: -3.48604  SlogP: 3.7348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107296  Sterimol/B1: 2.57145  Sterimol/B2: 3.60352  Sterimol/B3: 3.88105
  Sterimol/B4: 5.72908  Sterimol/L: 13.4294 
 
 Surface and Volume Properties
  Accessible surface: 462.555  Positive charged surface: 190.111  Negative charged surface: 272.443  Volume: 231.125
  Hydrophobic surface: 373.038  Hydrophilic surface: 89.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02550046
OAKWOOD-ZINC04253383