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ENAMINE-ZINC05827225

 MMsINC code: MMs01641483
Type: Neutral
Formula: C23H21N3OS
SMILES:   s1c2c(CCCC2)c(-c2[nH]c3c(n2)cccc3)c1NC(=O)c1ccccc1C
InChI:   InChI=1/C23H21N3OS/c1-14-8-2-3-9-15(14)22(27)26-23-20(16-10-4-7-13-19(16)28-23)21-24-17-11-5-6-12-18(17)25-21/h2-3,5-6,8-9,11-12H,4,7,10,13H2,1H3,(H,24,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.507 g/mol  logS: -7.98797  SlogP: 5.73086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169436  Sterimol/B1: 2.64432  Sterimol/B2: 3.30034  Sterimol/B3: 3.34488
  Sterimol/B4: 10.675  Sterimol/L: 15.7784 
 
 Surface and Volume Properties
  Accessible surface: 642.85  Positive charged surface: 385.692  Negative charged surface: 257.158  Volume: 369
  Hydrophobic surface: 604.862  Hydrophilic surface: 37.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.