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CHEMDIV-ZINC03065961

 MMsINC code: MMs00909541
Type: Neutral
Formula: C23H24N2O3S
SMILES:   s1c2c(CCC2)c(C(=O)Nc2ccc(OC)cc2)c1NCc1cc(OC)ccc1
InChI:   InChI=1/C23H24N2O3S/c1-27-17-11-9-16(10-12-17)25-22(26)21-19-7-4-8-20(19)29-23(21)24-14-15-5-3-6-18(13-15)28-2/h3,5-6,9-13,24H,4,7-8,14H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -5.55859  SlogP: 5.38474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105531  Sterimol/B1: 2.52073  Sterimol/B2: 3.24397  Sterimol/B3: 5.00508
  Sterimol/B4: 12.1503  Sterimol/L: 16.8791 
 
 Surface and Volume Properties
  Accessible surface: 722.896  Positive charged surface: 498.602  Negative charged surface: 224.294  Volume: 395.625
  Hydrophobic surface: 659.298  Hydrophilic surface: 63.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.