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MAYBRIDGE-ZINC04381721

MMsINC code: MMs02173051

Type: Neutral
Formula: C9H11ClN2S
SMILES:   Clc1cc(N/C(/SC)=N/C)ccc1
InChI:   InChI=1/C9H11ClN2S/c1-11-9(13-2)12-8-5-3-4-7(10)6-8/h3-6H,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.5203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.72 g/mol  logS: -3.46387  SlogP: 3.1007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762094  Sterimol/B1: 2.32445  Sterimol/B2: 2.40486  Sterimol/B3: 3.98328
  Sterimol/B4: 6.42864  Sterimol/L: 11.7232 
 
 Surface and Volume Properties
  Accessible surface: 417.488  Positive charged surface: 227.085  Negative charged surface: 190.404  Volume: 196
  Hydrophobic surface: 369.546  Hydrophilic surface: 47.942
 
 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.