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ENAMINE-ZINC03888193

 MMsINC code: MMs01529255
Type: Neutral
Formula: C10H12ClNO4S
SMILES:   Clc1ccc(S(=O)(=O)NC(C)C)cc1C(O)=O
InChI:   InChI=1/C10H12ClNO4S/c1-6(2)12-17(15,16)7-3-4-9(11)8(5-7)10(13)14/h3-6,12H,1-2H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=16.5467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.728 g/mol  logS: -2.58097  SlogP: 1.7249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174548  Sterimol/B1: 3.34805  Sterimol/B2: 3.95309  Sterimol/B3: 4.60361
  Sterimol/B4: 5.38145  Sterimol/L: 12.3602 
 
 Surface and Volume Properties
  Accessible surface: 440.811  Positive charged surface: 216.017  Negative charged surface: 224.794  Volume: 225.625
  Hydrophobic surface: 238.319  Hydrophilic surface: 202.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01529256
ENAMINE-ZINC03888193