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ASINEX-ZINC00925166

 MMsINC code: MMs00223179
Type: Neutral
Formula: C23H22N4O2S
SMILES:   S(CC(=O)NCc1occc1)c1nnc(n1Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C23H22N4O2S/c28-22(24-15-20-12-7-13-29-20)17-30-23-26-25-21(14-18-8-3-1-4-9-18)27(23)16-19-10-5-2-6-11-19/h1-13H,14-17H2,(H,24,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.521 g/mol  logS: -6.59522  SlogP: 4.45147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507166  Sterimol/B1: 2.62796  Sterimol/B2: 3.0557  Sterimol/B3: 4.59588
  Sterimol/B4: 11.5084  Sterimol/L: 18.8009 
 
 Surface and Volume Properties
  Accessible surface: 726.329  Positive charged surface: 397.755  Negative charged surface: 328.573  Volume: 401.5
  Hydrophobic surface: 590.594  Hydrophilic surface: 135.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.