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ASINEX-ZINC01359949

 MMsINC code: MMs00245917
Type: Neutral
Formula: C21H23N3O4S
SMILES:   S(=O)(=O)(N(CC=1NC(=O)c2c(N=1)cccc2)C1CCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C21H23N3O4S/c1-28-16-10-12-17(13-11-16)29(26,27)24(15-6-2-3-7-15)14-20-22-19-9-5-4-8-18(19)21(25)23-20/h4-5,8-13,15H,2-3,6-7,14H2,1H3,(H,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.498 g/mol  logS: -4.90565  SlogP: 3.1021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126707  Sterimol/B1: 2.47369  Sterimol/B2: 4.04357  Sterimol/B3: 5.05806
  Sterimol/B4: 7.4483  Sterimol/L: 18.5153 
 
 Surface and Volume Properties
  Accessible surface: 638.876  Positive charged surface: 404.351  Negative charged surface: 234.525  Volume: 376.625
  Hydrophobic surface: 507.376  Hydrophilic surface: 131.5
 
 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.