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ASINEX-ZINC04217807

 MMsINC code: MMs00318740
Type: Neutral
Formula: C21H23N3O3S
SMILES:   s1cccc1CNC(=O)c1ccc(nc1)NCCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C21H23N3O3S/c1-26-18-7-5-15(12-19(18)27-2)9-10-22-20-8-6-16(13-23-20)21(25)24-14-17-4-3-11-28-17/h3-8,11-13H,9-10,14H2,1-2H3,(H,22,23)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -3.88529  SlogP: 4.01127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043546  Sterimol/B1: 2.18126  Sterimol/B2: 3.627  Sterimol/B3: 4.75248
  Sterimol/B4: 7.31324  Sterimol/L: 22.7762 
 
 Surface and Volume Properties
  Accessible surface: 724.907  Positive charged surface: 483.857  Negative charged surface: 241.05  Volume: 380.125
  Hydrophobic surface: 607.814  Hydrophilic surface: 117.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.