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ASINEX-ZINC00795744

 MMsINC code: MMs00167279
Type: Neutral
Formula: C23H25N3O2S
SMILES:   s1c2CC(CCc2c(C(=O)Nc2ccc(OC)cc2)c1NCc1cccnc1)C
InChI:   InChI=1/C23H25N3O2S/c1-15-5-10-19-20(12-15)29-23(25-14-16-4-3-11-24-13-16)21(19)22(27)26-17-6-8-18(28-2)9-7-17/h3-4,6-9,11,13,15,25H,5,10,12,14H2,1-2H3,(H,26,27)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.538 g/mol  logS: -5.28051  SlogP: 5.40724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706464  Sterimol/B1: 3.30877  Sterimol/B2: 3.9378  Sterimol/B3: 5.18723
  Sterimol/B4: 9.06343  Sterimol/L: 16.9099 
 
 Surface and Volume Properties
  Accessible surface: 709.222  Positive charged surface: 497.572  Negative charged surface: 211.651  Volume: 395.375
  Hydrophobic surface: 617.139  Hydrophilic surface: 92.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.