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CHEMBRIDGE-ZINC04842458

 MMsINC code: MMs00799771
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-/m0/s1

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Potential Energy
Epot(MMFF94)=67.9416 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: 0.0424478  Sterimol/B1: 2.41725  Sterimol/B2: 3.27053  Sterimol/B3: 4.3348
  Sterimol/B4: 9.91267  Sterimol/L: 20.8712 
 
 Surface and Volume Properties
  Accessible surface: 692.102  Positive charged surface: 450.551  Negative charged surface: 241.551  Volume: 378.875
  Hydrophobic surface: 506.844  Hydrophilic surface: 185.258
 
 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.