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CHEMDIV-ZINC05036293

 MMsINC code: MMs00982115
Type: Neutral
Formula: C23H22N2OS
SMILES:   s1c2cc(n(c2cc1)Cc1ccc(cc1)C)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C23H22N2OS/c1-16-8-10-18(11-9-16)15-25-20-12-13-27-22(20)14-21(25)23(26)24-17(2)19-6-4-3-5-7-19/h3-14,17H,15H2,1-2H3,(H,24,26)/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.508 g/mol  logS: -5.82732  SlogP: 5.91242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132095  Sterimol/B1: 2.15476  Sterimol/B2: 2.54454  Sterimol/B3: 4.73049
  Sterimol/B4: 10.386  Sterimol/L: 15.4989 
 
 Surface and Volume Properties
  Accessible surface: 607.284  Positive charged surface: 322.954  Negative charged surface: 284.33  Volume: 368.875
  Hydrophobic surface: 543.176  Hydrophilic surface: 64.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.