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CHEMDIV-ZINC06875318

 MMsINC code: MMs01050736
Type: Neutral
Formula: C23H22N2O3S
SMILES:   s1cccc1C1N(C)C(=O)c2c(cccc2)C1C(=O)NCc1cc(OC)ccc1
InChI:   InChI=1/C23H22N2O3S/c1-25-21(19-11-6-12-29-19)20(17-9-3-4-10-18(17)23(25)27)22(26)24-14-15-7-5-8-16(13-15)28-2/h3-13,20-21H,14H2,1-2H3,(H,24,26)/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -5.04887  SlogP: 4.3455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142081  Sterimol/B1: 2.4718  Sterimol/B2: 3.05842  Sterimol/B3: 7.17495
  Sterimol/B4: 7.52679  Sterimol/L: 17.1679 
 
 Surface and Volume Properties
  Accessible surface: 663.727  Positive charged surface: 428.09  Negative charged surface: 235.637  Volume: 382.75
  Hydrophobic surface: 595.766  Hydrophilic surface: 67.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.