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CHEMDIV-ZINC06798866

 MMsINC code: MMs01027236
Type: Neutral
Formula: C25H24N2O2S
SMILES:   S(c1c2c([nH]c1C(=O)NCCCc1ccccc1)cc(OC)cc2)c1ccccc1
InChI:   InChI=1/C25H24N2O2S/c1-29-19-14-15-21-22(17-19)27-23(24(21)30-20-12-6-3-7-13-20)25(28)26-16-8-11-18-9-4-2-5-10-18/h2-7,9-10,12-15,17,27H,8,11,16H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.545 g/mol  logS: -6.90061  SlogP: 5.69027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597218  Sterimol/B1: 2.41715  Sterimol/B2: 3.62766  Sterimol/B3: 4.81448
  Sterimol/B4: 11.7038  Sterimol/L: 19.1466 
 
 Surface and Volume Properties
  Accessible surface: 737.079  Positive charged surface: 450.232  Negative charged surface: 283.865  Volume: 409.125
  Hydrophobic surface: 672.802  Hydrophilic surface: 64.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.