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ENAMINE-ZINC03326578

MMsINC code: MMs01373609

Type: Neutral
Formula: C17H17ClN4S
SMILES:   Clc1cc(NC(=S)NC2=NN(CC2)c2ccccc2)ccc1C
InChI:   InChI=1/C17H17ClN4S/c1-12-7-8-13(11-15(12)18)19-17(23)20-16-9-10-22(21-16)14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3,(H2,19,20,21,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=126.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.87 g/mol  logS: -5.66748  SlogP: 4.15862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238203  Sterimol/B1: 2.87951  Sterimol/B2: 3.46525  Sterimol/B3: 3.8675
  Sterimol/B4: 7.0397  Sterimol/L: 17.3125 
 
 Surface and Volume Properties
  Accessible surface: 584.538  Positive charged surface: 327.899  Negative charged surface: 256.639  Volume: 317.375
  Hydrophobic surface: 486.692  Hydrophilic surface: 97.846
 
 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: no related molecules available.