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CHEMDIV-ZINC04901102

 MMsINC code: MMs00962104
Type: Neutral
Formula: C23H22N2O2S
SMILES:   s1c2nc3c(cc(OC)cc3)cc2cc1C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C23H22N2O2S/c1-15(8-9-16-6-4-3-5-7-16)24-22(26)21-14-18-12-17-13-19(27-2)10-11-20(17)25-23(18)28-21/h3-7,10-15H,8-9H2,1-2H3,(H,24,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.507 g/mol  logS: -6.94613  SlogP: 5.20917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266248  Sterimol/B1: 2.24295  Sterimol/B2: 2.47155  Sterimol/B3: 4.55645
  Sterimol/B4: 8.68894  Sterimol/L: 22.078 
 
 Surface and Volume Properties
  Accessible surface: 690.51  Positive charged surface: 399.114  Negative charged surface: 279.072  Volume: 380.75
  Hydrophobic surface: 593.524  Hydrophilic surface: 96.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.