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ASINEX-ZINC00879667

 MMsINC code: MMs00205311
Type: Neutral
Formula: C21H23N3O3S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCO)NCc1ccccc1
InChI:   InChI=1/C21H23N3O3S/c1-27-18-8-7-16-11-17(20(26)23-19(16)12-18)14-24(9-10-25)21(28)22-13-15-5-3-2-4-6-15/h2-8,11-12,25H,9-10,13-14H2,1H3,(H,22,28)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -5.2019  SlogP: 2.6661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765888  Sterimol/B1: 2.99128  Sterimol/B2: 3.34096  Sterimol/B3: 5.11568
  Sterimol/B4: 7.84228  Sterimol/L: 18.9264 
 
 Surface and Volume Properties
  Accessible surface: 660.829  Positive charged surface: 442.889  Negative charged surface: 217.94  Volume: 376.75
  Hydrophobic surface: 507.07  Hydrophilic surface: 153.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.