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ENAMINE-ZINC06087633

 MMsINC code: MMs01655867
Type: Neutral
Formula: C16H19N3O2S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)N1CCCC1)C2=O
InChI:   InChI=1/C16H19N3O2S/c20-13(18-7-3-4-8-18)9-19-10-17-15-14(16(19)21)11-5-1-2-6-12(11)22-15/h10H,1-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.413 g/mol  logS: -3.65452  SlogP: 2.36484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506983  Sterimol/B1: 2.32869  Sterimol/B2: 3.10315  Sterimol/B3: 3.58326
  Sterimol/B4: 6.88003  Sterimol/L: 16.422 
 
 Surface and Volume Properties
  Accessible surface: 542.437  Positive charged surface: 393.054  Negative charged surface: 149.384  Volume: 293.25
  Hydrophobic surface: 454.299  Hydrophilic surface: 88.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.