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ASINEX-ZINC04129251

 MMsINC code: MMs00306686
Type: Neutral
Formula: C19H25N3O3S
SMILES:   s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)Cn1nc(cc1C)C)C
InChI:   InChI=1/C19H25N3O3S/c1-5-25-19(24)17-14-7-6-11(2)8-15(14)26-18(17)20-16(23)10-22-13(4)9-12(3)21-22/h9,11H,5-8,10H2,1-4H3,(H,20,23)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=73.8102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.493 g/mol  logS: -4.61612  SlogP: 3.76798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741766  Sterimol/B1: 2.49615  Sterimol/B2: 3.80192  Sterimol/B3: 4.61094
  Sterimol/B4: 10.9351  Sterimol/L: 17.2827 
 
 Surface and Volume Properties
  Accessible surface: 683.409  Positive charged surface: 461.186  Negative charged surface: 222.223  Volume: 359.625
  Hydrophobic surface: 562.046  Hydrophilic surface: 121.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.