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ASINEX-ZINC04714737

 MMsINC code: MMs00364363
Type: Neutral
Formula: C19H23N3O3S
SMILES:   s1cc(nc1NC(=O)C1N(CCC1)C(OC(C)(C)C)=O)-c1ccccc1
InChI:   InChI=1/C19H23N3O3S/c1-19(2,3)25-18(24)22-11-7-10-15(22)16(23)21-17-20-14(12-26-17)13-8-5-4-6-9-13/h4-6,8-9,12,15H,7,10-11H2,1-3H3,(H,20,21,23)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=75.9553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.477 g/mol  logS: -5.13093  SlogP: 4.1481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544213  Sterimol/B1: 2.49165  Sterimol/B2: 3.42996  Sterimol/B3: 4.05303
  Sterimol/B4: 8.59651  Sterimol/L: 19.0615 
 
 Surface and Volume Properties
  Accessible surface: 656.803  Positive charged surface: 409.669  Negative charged surface: 247.134  Volume: 357.25
  Hydrophobic surface: 540.938  Hydrophilic surface: 115.865
 
 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.