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ENAMINE-ZINC03449532

 MMsINC code: MMs01449554
Type: Neutral
Formula: C16H20N4O2S
SMILES:   S(CC(=O)N(Cc1ccccc1)C(C)C)C=1NC(=O)C=C(N=1)N
InChI:   InChI=1/C16H20N4O2S/c1-11(2)20(9-12-6-4-3-5-7-12)15(22)10-23-16-18-13(17)8-14(21)19-16/h3-8,11H,9-10H2,1-2H3,(H3,17,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.428 g/mol  logS: -4.24946  SlogP: 1.7091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865656  Sterimol/B1: 2.49998  Sterimol/B2: 3.42813  Sterimol/B3: 4.89101
  Sterimol/B4: 7.03522  Sterimol/L: 15.7463 
 
 Surface and Volume Properties
  Accessible surface: 572.948  Positive charged surface: 348.843  Negative charged surface: 224.105  Volume: 312.875
  Hydrophobic surface: 312.812  Hydrophilic surface: 260.136
 
 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.