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NCID-ZINC01560897

 MMsINC code: MMs02223148
Type: Neutral
Formula: C9H10ClNO3S
SMILES:   ClCC(=O)NC(Cc1sccc1)C(O)=O
InChI:   InChI=1/C9H10ClNO3S/c10-5-8(12)11-7(9(13)14)4-6-2-1-3-15-6/h1-3,7H,4-5H2,(H,11,12)(H,13,14)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=40.8173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.702 g/mol  logS: -2.16027  SlogP: 1.09877  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149347  Sterimol/B1: 2.88116  Sterimol/B2: 3.71497  Sterimol/B3: 5.22039
  Sterimol/B4: 5.39936  Sterimol/L: 10.9339 
 
 Surface and Volume Properties
  Accessible surface: 434.842  Positive charged surface: 199.429  Negative charged surface: 235.413  Volume: 206.25
  Hydrophobic surface: 242.049  Hydrophilic surface: 192.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02223149
NCID-ZINC01560897