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ENAMINE-ZINC03272838

 MMsINC code: MMs01343566
Type: Neutral
Formula: C16H12Cl2N4S
SMILES:   Clc1cc(NC(=S)NNC(=C)c2ccc(cc2)C#N)ccc1Cl
InChI:   InChI=1/C16H12Cl2N4S/c1-10(12-4-2-11(9-19)3-5-12)21-22-16(23)20-13-6-7-14(17)15(18)8-13/h2-8,21H,1H2,(H2,20,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.272 g/mol  logS: -6.30974  SlogP: 4.32698  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0180686  Sterimol/B1: 2.35808  Sterimol/B2: 3.1943  Sterimol/B3: 3.22892
  Sterimol/B4: 7.8643  Sterimol/L: 18.5685 
 
 Surface and Volume Properties
  Accessible surface: 595.211  Positive charged surface: 216.098  Negative charged surface: 379.112  Volume: 313.625
  Hydrophobic surface: 391.385  Hydrophilic surface: 203.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.