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ASINEX-ZINC00651187

 MMsINC code: MMs00145553
Type: Neutral
Formula: C19H24N4O3S
SMILES:   S(CC(=O)Nc1c(cccc1CC)CC)c1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C19H24N4O3S/c1-4-12-8-7-9-13(5-2)16(12)22-15(24)11-27-19-21-10-14(17(20)23-19)18(25)26-6-3/h7-10H,4-6,11H2,1-3H3,(H,22,24)(H2,20,21,23)

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Potential Energy
Epot(MMFF94)=77.0447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.492 g/mol  logS: -5.99977  SlogP: 3.09104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543012  Sterimol/B1: 2.30314  Sterimol/B2: 3.77206  Sterimol/B3: 4.17625
  Sterimol/B4: 8.73213  Sterimol/L: 19.9345 
 
 Surface and Volume Properties
  Accessible surface: 688.254  Positive charged surface: 464.34  Negative charged surface: 223.914  Volume: 369.875
  Hydrophobic surface: 434.804  Hydrophilic surface: 253.45
 
 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.