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ASINEX-ZINC01224177

 MMsINC code: MMs00232708
Type: Neutral
Formula: C21H23N3O3S
SMILES:   S=C(Nc1ccc(OC)cc1)N(CC1=Cc2c(NC1=O)cc(cc2)C)CCO
InChI:   InChI=1/C21H23N3O3S/c1-14-3-4-15-12-16(20(26)23-19(15)11-14)13-24(9-10-25)21(28)22-17-5-7-18(27-2)8-6-17/h3-8,11-12,25H,9-10,13H2,1-2H3,(H,22,28)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -5.73178  SlogP: 3.03042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761339  Sterimol/B1: 2.85143  Sterimol/B2: 3.56474  Sterimol/B3: 4.52761
  Sterimol/B4: 9.15943  Sterimol/L: 18.0423 
 
 Surface and Volume Properties
  Accessible surface: 658.076  Positive charged surface: 446.341  Negative charged surface: 211.734  Volume: 375.875
  Hydrophobic surface: 507.458  Hydrophilic surface: 150.618
 
 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.