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ASINEX-ZINC00801634

 MMsINC code: MMs00170508
Type: Neutral
Formula: C21H21N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1cccnc1)c1ccccc1)c1ccc(OCC)cc1
InChI:   InChI=1/C21H21N3O4S/c1-2-28-19-10-12-20(13-11-19)29(26,27)24(18-8-4-3-5-9-18)16-21(25)23-17-7-6-14-22-15-17/h3-15H,2,16H2,1H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.482 g/mol  logS: -4.23818  SlogP: 3.3143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589359  Sterimol/B1: 3.45789  Sterimol/B2: 3.9681  Sterimol/B3: 4.93545
  Sterimol/B4: 8.73913  Sterimol/L: 19.4944 
 
 Surface and Volume Properties
  Accessible surface: 681.522  Positive charged surface: 427.479  Negative charged surface: 254.043  Volume: 378.375
  Hydrophobic surface: 553.875  Hydrophilic surface: 127.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.