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ENAMINE-ZINC05861158

 MMsINC code: MMs01643065
Type: Neutral
Formula: C12H13Cl2N3S
SMILES:   Clc1cc(ccc1Cl)C1=NN=C(SC1)NC(C)C
InChI:   InChI=1/C12H13Cl2N3S/c1-7(2)15-12-17-16-11(6-18-12)8-3-4-9(13)10(14)5-8/h3-5,7H,6H2,1-2H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.229 g/mol  logS: -5.4835  SlogP: 3.7983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427499  Sterimol/B1: 1.969  Sterimol/B2: 3.73871  Sterimol/B3: 4.72641
  Sterimol/B4: 4.83942  Sterimol/L: 16.1969 
 
 Surface and Volume Properties
  Accessible surface: 511.332  Positive charged surface: 237.018  Negative charged surface: 274.314  Volume: 260.5
  Hydrophobic surface: 378.818  Hydrophilic surface: 132.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.