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MAYBRIDGE-ZINC00119115

 MMsINC code: MMs02134883
Type: Neutral
Formula: C11H9ClN2O3S
SMILES:   Clc1ccc(cc1)-c1nc(on1)CSCC(O)=O
InChI:   InChI=1/C11H9ClN2O3S/c12-8-3-1-7(2-4-8)11-13-9(17-14-11)5-18-6-10(15)16/h1-4H,5-6H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=60.9018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.723 g/mol  logS: -4.8793  SlogP: 2.9742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037851  Sterimol/B1: 2.91813  Sterimol/B2: 3.13585  Sterimol/B3: 3.78914
  Sterimol/B4: 5.08387  Sterimol/L: 17.7458 
 
 Surface and Volume Properties
  Accessible surface: 492.585  Positive charged surface: 230.909  Negative charged surface: 261.676  Volume: 233.125
  Hydrophobic surface: 306.302  Hydrophilic surface: 186.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02134884
MAYBRIDGE-ZINC00119115