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ENAMINE-ZINC04501029

 MMsINC code: MMs01543496
Type: Neutral
Formula: C19H19N5O2S
SMILES:   S(CC(=O)NC(=O)NCc1ccccc1)c1nncn1-c1ccccc1C
InChI:   InChI=1/C19H19N5O2S/c1-14-7-5-6-10-16(14)24-13-21-23-19(24)27-12-17(25)22-18(26)20-11-15-8-3-2-4-9-15/h2-10,13H,11-12H2,1H3,(H2,20,22,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.46 g/mol  logS: -5.65386  SlogP: 2.96022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435401  Sterimol/B1: 2.24809  Sterimol/B2: 3.36861  Sterimol/B3: 5.85256
  Sterimol/B4: 6.02499  Sterimol/L: 20.6154 
 
 Surface and Volume Properties
  Accessible surface: 671.612  Positive charged surface: 389.595  Negative charged surface: 282.017  Volume: 352.125
  Hydrophobic surface: 498.133  Hydrophilic surface: 173.479
 
 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.