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ENAMINE-ZINC03508449

 MMsINC code: MMs01481288
Type: Neutral
Formula: C19H21N5O3S
SMILES:   S(CC(=O)NC(=O)c1n(ccc1)C)c1nnc(n1CCOC)-c1ccccc1
InChI:   InChI=1/C19H21N5O3S/c1-23-10-6-9-15(23)18(26)20-16(25)13-28-19-22-21-17(24(19)11-12-27-2)14-7-4-3-5-8-14/h3-10H,11-13H2,1-2H3,(H,20,25,26)

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Potential Energy
Epot(MMFF94)=77.3414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.475 g/mol  logS: -5.14676  SlogP: 2.6043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171037  Sterimol/B1: 2.40117  Sterimol/B2: 3.81056  Sterimol/B3: 5.17366
  Sterimol/B4: 6.8692  Sterimol/L: 21.1297 
 
 Surface and Volume Properties
  Accessible surface: 689.154  Positive charged surface: 441.721  Negative charged surface: 247.433  Volume: 371.625
  Hydrophobic surface: 518.798  Hydrophilic surface: 170.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.