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CHEMBRIDGE-ZINC00302251

 MMsINC code: MMs00604187
Type: Neutral
Formula: C10H11ClNOS+
SMILES:   Clc1cc2[n+](CCO)c(sc2cc1)C
InChI:   InChI=1/C10H11ClNOS/c1-7-12(4-5-13)9-6-8(11)2-3-10(9)14-7/h2-3,6,13H,4-5H2,1H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.723 g/mol  logS: -2.46365  SlogP: 2.40932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745034  Sterimol/B1: 2.64003  Sterimol/B2: 2.78058  Sterimol/B3: 2.86263
  Sterimol/B4: 6.64752  Sterimol/L: 10.7865 
 
 Surface and Volume Properties
  Accessible surface: 407.921  Positive charged surface: 209.449  Negative charged surface: 198.472  Volume: 203.125
  Hydrophobic surface: 340.98  Hydrophilic surface: 66.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs00604188
CHEMBRIDGE-ZINC00302251