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PUBCHEM-ZINC02030281

 MMsINC code: MMs02858835
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-/m1/s1

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Potential Energy
Epot(MMFF94)=39.633 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: 0.136487  Sterimol/B1: 2.81233  Sterimol/B2: 4.10625  Sterimol/B3: 5.0307
  Sterimol/B4: 5.53716  Sterimol/L: 11.0562 
 
 Surface and Volume Properties
  Accessible surface: 435.736  Positive charged surface: 204.843  Negative charged surface: 230.892  Volume: 207.375
  Hydrophobic surface: 242.046  Hydrophilic surface: 193.69
 
 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


MMs02858836
PUBCHEM-ZINC02030281