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ASINEX-ZINC00923657

 MMsINC code: MMs00222413
Type: Neutral
Formula: C22H21N5O2S
SMILES:   S(CC(=O)NCc1occc1)c1nnc(n1CCc1ccccc1)-c1cccnc1
InChI:   InChI=1/C22H21N5O2S/c28-20(24-15-19-9-5-13-29-19)16-30-22-26-25-21(18-8-4-11-23-14-18)27(22)12-10-17-6-2-1-3-7-17/h1-9,11,13-14H,10,12,15-16H2,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.509 g/mol  logS: -6.44946  SlogP: 4.11707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172846  Sterimol/B1: 2.59013  Sterimol/B2: 3.20083  Sterimol/B3: 3.57888
  Sterimol/B4: 10.724  Sterimol/L: 19.8826 
 
 Surface and Volume Properties
  Accessible surface: 710.54  Positive charged surface: 411.487  Negative charged surface: 299.053  Volume: 394.625
  Hydrophobic surface: 564.112  Hydrophilic surface: 146.428
 
 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.