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MAYBRIDGE-ZINC03127037

 MMsINC code: MMs02160901
Type: Neutral
Formula: C10H13ClN2S
SMILES:   Clc1ccc(\N=C(\SC)/N(C)C)cc1
InChI:   InChI=1/C10H13ClN2S/c1-13(2)10(14-3)12-9-6-4-8(11)5-7-9/h4-7H,1-3H3/b12-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.747 g/mol  logS: -3.35788  SlogP: 3.2521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462142  Sterimol/B1: 2.00958  Sterimol/B2: 2.59612  Sterimol/B3: 3.57922
  Sterimol/B4: 6.7976  Sterimol/L: 13.198 
 
 Surface and Volume Properties
  Accessible surface: 430.603  Positive charged surface: 250.6  Negative charged surface: 180.003  Volume: 215.125
  Hydrophobic surface: 392.106  Hydrophilic surface: 38.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.