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ASINEX-ZINC00895307

 MMsINC code: MMs00211091
Type: Neutral
Formula: C21H23N3O4S
SMILES:   S=C(Nc1ccccc1)N(CC1=Cc2cc(OC)c(OC)cc2NC1=O)CCO
InChI:   InChI=1/C21H23N3O4S/c1-27-18-11-14-10-15(20(26)23-17(14)12-19(18)28-2)13-24(8-9-25)21(29)22-16-6-4-3-5-7-16/h3-7,10-12,25H,8-9,13H2,1-2H3,(H,22,29)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.498 g/mol  logS: -5.30824  SlogP: 2.7306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988805  Sterimol/B1: 2.39838  Sterimol/B2: 2.70959  Sterimol/B3: 5.57405
  Sterimol/B4: 9.4345  Sterimol/L: 16.692 
 
 Surface and Volume Properties
  Accessible surface: 669.198  Positive charged surface: 477.273  Negative charged surface: 191.925  Volume: 382.625
  Hydrophobic surface: 512.434  Hydrophilic surface: 156.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.