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ASINEX-ZINC00070049

 MMsINC code: MMs00068868
Type: Neutral
Formula: C10H9Cl2NO2S
SMILES:   Clc1c(cccc1Cl)C1SCC(N1)C(O)=O
InChI:   InChI=1/C10H9Cl2NO2S/c11-6-3-1-2-5(8(6)12)9-13-7(4-16-9)10(14)15/h1-3,7,9,13H,4H2,(H,14,15)/t7-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=50.7282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.159 g/mol  logS: -3.61125  SlogP: 2.8771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781315  Sterimol/B1: 2.5449  Sterimol/B2: 3.38612  Sterimol/B3: 3.81986
  Sterimol/B4: 6.4611  Sterimol/L: 13.7049 
 
 Surface and Volume Properties
  Accessible surface: 435.179  Positive charged surface: 181.781  Negative charged surface: 253.398  Volume: 220.5
  Hydrophobic surface: 287.44  Hydrophilic surface: 147.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00068869
ASINEX-ZINC00070049