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CHEMBRIDGE-ZINC04842457

 MMsINC code: MMs00799770
Type: Neutral
Formula: C19H25N5O3S
SMILES:   S(CC(=O)N1CCOCC1)c1nnc(n1CC)C(NC(=O)c1ccccc1)C
InChI:   InChI=1/C19H25N5O3S/c1-3-24-17(14(2)20-18(26)15-7-5-4-6-8-15)21-22-19(24)28-13-16(25)23-9-11-27-12-10-23/h4-8,14H,3,9-13H2,1-2H3,(H,20,26)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=67.5385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.507 g/mol  logS: -4.25886  SlogP: 2.1018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554791  Sterimol/B1: 1.9947  Sterimol/B2: 2.43283  Sterimol/B3: 6.52213
  Sterimol/B4: 8.71855  Sterimol/L: 20.3892 
 
 Surface and Volume Properties
  Accessible surface: 691.675  Positive charged surface: 454.08  Negative charged surface: 237.595  Volume: 380.25
  Hydrophobic surface: 512.28  Hydrophilic surface: 179.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.