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PUBCHEM-ZINC00562926

 MMsINC code: MMs02704143
Type: Neutral
Formula: C11H11ClN2S
SMILES:   Clc1ccccc1Nc1sc(C)c(n1)C
InChI:   InChI=1/C11H11ClN2S/c1-7-8(2)15-11(13-7)14-10-6-4-3-5-9(10)12/h3-6H,1-2H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=54.9688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.742 g/mol  logS: -3.83764  SlogP: 4.15694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156001  Sterimol/B1: 2.34658  Sterimol/B2: 2.54094  Sterimol/B3: 2.88242
  Sterimol/B4: 6.63223  Sterimol/L: 13.1182 
 
 Surface and Volume Properties
  Accessible surface: 434.927  Positive charged surface: 207.659  Negative charged surface: 227.268  Volume: 215.5
  Hydrophobic surface: 410.13  Hydrophilic surface: 24.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.