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ASINEX-ZINC00879664

 MMsINC code: MMs00205309
Type: Neutral
Formula: C21H23N3O4S
SMILES:   S=C(Nc1ccc(OC)cc1)N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCO
InChI:   InChI=1/C21H23N3O4S/c1-27-17-7-4-16(5-8-17)22-21(29)24(9-10-25)13-15-11-14-3-6-18(28-2)12-19(14)23-20(15)26/h3-8,11-12,25H,9-10,13H2,1-2H3,(H,22,29)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.729 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: 0.0631366  Sterimol/B1: 2.26323  Sterimol/B2: 3.03686  Sterimol/B3: 4.89567
  Sterimol/B4: 9.61836  Sterimol/L: 20.1652 
 
 Surface and Volume Properties
  Accessible surface: 674.312  Positive charged surface: 484.59  Negative charged surface: 189.721  Volume: 382.125
  Hydrophobic surface: 514.824  Hydrophilic surface: 159.488
 
 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.