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ENAMINE-ZINC03453857

 MMsINC code: MMs01452584
Type: Neutral
Formula: C16H20N4O2S
SMILES:   S(CC(=O)N(CC(=O)Nc1ccc(cc1)C)C)c1nccn1C
InChI:   InChI=1/C16H20N4O2S/c1-12-4-6-13(7-5-12)18-14(21)10-20(3)15(22)11-23-16-17-8-9-19(16)2/h4-9H,10-11H2,1-3H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.428 g/mol  logS: -4.04318  SlogP: 2.27692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487518  Sterimol/B1: 2.26517  Sterimol/B2: 3.32652  Sterimol/B3: 4.39474
  Sterimol/B4: 7.56105  Sterimol/L: 18.6823 
 
 Surface and Volume Properties
  Accessible surface: 618.661  Positive charged surface: 437.424  Negative charged surface: 181.238  Volume: 318.125
  Hydrophobic surface: 481.79  Hydrophilic surface: 136.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.