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ENAMINE-ZINC06087500

 MMsINC code: MMs01655777
Type: Neutral
Formula: C19H20N4O3S
SMILES:   s1cc(c2c1N=CN(CC(=O)NC(=O)NC(C)C)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C19H20N4O3S/c1-11(2)21-19(26)22-15(24)8-23-10-20-17-16(18(23)25)14(9-27-17)13-6-4-12(3)5-7-13/h4-7,9-11H,8H2,1-3H3,(H2,21,22,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.46 g/mol  logS: -5.90257  SlogP: 3.07332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457296  Sterimol/B1: 2.06742  Sterimol/B2: 3.38977  Sterimol/B3: 3.76236
  Sterimol/B4: 10.1541  Sterimol/L: 17.1272 
 
 Surface and Volume Properties
  Accessible surface: 654.008  Positive charged surface: 392.807  Negative charged surface: 261.202  Volume: 352
  Hydrophobic surface: 464.34  Hydrophilic surface: 189.668
 
 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.