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ASINEX-ZINC01355774

 MMsINC code: MMs00244186
Type: Neutral
Formula: C21H19N3O3S2
SMILES:   s1cc(nc1NC(=O)C1CC1)-c1cc2CCN(S(=O)(=O)c3ccccc3)c2cc1
InChI:   InChI=1/C21H19N3O3S2/c25-20(14-6-7-14)23-21-22-18(13-28-21)15-8-9-19-16(12-15)10-11-24(19)29(26,27)17-4-2-1-3-5-17/h1-5,8-9,12-14H,6-7,10-11H2,(H,22,23,25)

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Potential Energy
Epot(MMFF94)=86.8611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.533 g/mol  logS: -5.68367  SlogP: 3.90997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445599  Sterimol/B1: 2.26903  Sterimol/B2: 3.13795  Sterimol/B3: 6.0708
  Sterimol/B4: 6.8341  Sterimol/L: 20.4244 
 
 Surface and Volume Properties
  Accessible surface: 673.904  Positive charged surface: 364.248  Negative charged surface: 309.656  Volume: 375.75
  Hydrophobic surface: 515.851  Hydrophilic surface: 158.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.