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ASINEX-ZINC01355602

 MMsINC code: MMs00244112
Type: Neutral
Formula: C23H22N4O2S
SMILES:   s1cc(nc1NC(=O)CNc1ccccc1)-c1cc2CCN(c2cc1)C(=O)C1CC1
InChI:   InChI=1/C23H22N4O2S/c28-21(13-24-18-4-2-1-3-5-18)26-23-25-19(14-30-23)16-8-9-20-17(12-16)10-11-27(20)22(29)15-6-7-15/h1-5,8-9,12,14-15,24H,6-7,10-11,13H2,(H,25,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.521 g/mol  logS: -5.63315  SlogP: 4.15977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00539781  Sterimol/B1: 2.58581  Sterimol/B2: 3.2067  Sterimol/B3: 3.3749
  Sterimol/B4: 5.94104  Sterimol/L: 24.6565 
 
 Surface and Volume Properties
  Accessible surface: 724.181  Positive charged surface: 430.247  Negative charged surface: 293.933  Volume: 396
  Hydrophobic surface: 574.024  Hydrophilic surface: 150.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.