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NCID-ZINC01665883

 MMsINC code: MMs02302029
Type: Neutral
Formula: C10H11ClN2S
SMILES:   ClCCSCc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C10H11ClN2S/c11-5-6-14-7-10-12-8-3-1-2-4-9(8)13-10/h1-4H,5-7H2,(H,12,13)

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Potential Energy
Epot(MMFF94)=29.1405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.731 g/mol  logS: -3.36712  SlogP: 3.3013  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0497716  Sterimol/B1: 2.68257  Sterimol/B2: 3.3106  Sterimol/B3: 3.64799
  Sterimol/B4: 4.58516  Sterimol/L: 15.6378 
 
 Surface and Volume Properties
  Accessible surface: 450.052  Positive charged surface: 243.267  Negative charged surface: 206.785  Volume: 207.875
  Hydrophobic surface: 294.169  Hydrophilic surface: 155.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02302030
NCID-ZINC01665883