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ASINEX-ZINC00779303

 MMsINC code: MMs00159198
Type: Neutral
Formula: C19H20N4O3S
SMILES:   S(CC(=O)N1CCOCC1)c1nnc(n1Cc1ccccc1)-c1occc1
InChI:   InChI=1/C19H20N4O3S/c24-17(22-8-11-25-12-9-22)14-27-19-21-20-18(16-7-4-10-26-16)23(19)13-15-5-2-1-3-6-15/h1-7,10H,8-9,11-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.46 g/mol  logS: -5.8796  SlogP: 2.8037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523662  Sterimol/B1: 2.30279  Sterimol/B2: 2.49532  Sterimol/B3: 4.90636
  Sterimol/B4: 9.21301  Sterimol/L: 17.7118 
 
 Surface and Volume Properties
  Accessible surface: 635.115  Positive charged surface: 398.777  Negative charged surface: 236.338  Volume: 354.375
  Hydrophobic surface: 521.924  Hydrophilic surface: 113.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.