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CHEMBRIDGE-ZINC02210243

 MMsINC code: MMs00704483
Type: Neutral
Formula: C14H14ClN3OS
SMILES:   Clc1cc(NC(=S)Nc2nc(ccc2)C)c(OC)cc1
InChI:   InChI=1/C14H14ClN3OS/c1-9-4-3-5-13(16-9)18-14(20)17-11-8-10(15)6-7-12(11)19-2/h3-8H,1-2H3,(H2,16,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.805 g/mol  logS: -4.61987  SlogP: 3.86092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447983  Sterimol/B1: 2.44006  Sterimol/B2: 4.02568  Sterimol/B3: 4.14855
  Sterimol/B4: 6.50956  Sterimol/L: 14.5832 
 
 Surface and Volume Properties
  Accessible surface: 529.995  Positive charged surface: 310.63  Negative charged surface: 219.365  Volume: 274.125
  Hydrophobic surface: 438.573  Hydrophilic surface: 91.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.