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ENAMINE-ZINC06087716

 MMsINC code: MMs01655945
Type: Neutral
Formula: C20H20N4O3S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)NC(=O)NCc1ccccc1)C2=O
InChI:   InChI=1/C20H20N4O3S/c25-16(23-20(27)21-10-13-6-2-1-3-7-13)11-24-12-22-18-17(19(24)26)14-8-4-5-9-15(14)28-18/h1-3,6-7,12H,4-5,8-11H2,(H2,21,23,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.471 g/mol  logS: -5.20456  SlogP: 3.03484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277041  Sterimol/B1: 3.07896  Sterimol/B2: 3.85416  Sterimol/B3: 3.96461
  Sterimol/B4: 6.08016  Sterimol/L: 20.9837 
 
 Surface and Volume Properties
  Accessible surface: 665.277  Positive charged surface: 424.14  Negative charged surface: 241.137  Volume: 358.875
  Hydrophobic surface: 500.04  Hydrophilic surface: 165.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.