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ASINEX-ZINC04161470

 MMsINC code: MMs00312695
Type: Neutral
Formula: C19H20N4O3S
SMILES:   S(CC(=O)Nc1ccccc1)c1nnc(n1CC1OCCC1)-c1occc1
InChI:   InChI=1/C19H20N4O3S/c24-17(20-14-6-2-1-3-7-14)13-27-19-22-21-18(16-9-5-11-26-16)23(19)12-15-8-4-10-25-15/h1-3,5-7,9,11,15H,4,8,10,12-13H2,(H,20,24)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=73.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.46 g/mol  logS: -6.44509  SlogP: 3.7143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389586  Sterimol/B1: 3.25754  Sterimol/B2: 4.13659  Sterimol/B3: 4.97563
  Sterimol/B4: 6.40688  Sterimol/L: 19.34 
 
 Surface and Volume Properties
  Accessible surface: 655.218  Positive charged surface: 408.48  Negative charged surface: 246.738  Volume: 356.25
  Hydrophobic surface: 542.194  Hydrophilic surface: 113.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.