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CHEMDIV-ZINC02912060

 MMsINC code: MMs00889578
Type: Neutral
Formula: C25H27N3O3S
SMILES:   S(=O)(=O)(Nc1cc(ccc1N1CCCC1)C(=O)NCc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C25H27N3O3S/c1-19-9-12-22(13-10-19)32(30,31)27-23-17-21(11-14-24(23)28-15-5-6-16-28)25(29)26-18-20-7-3-2-4-8-20/h2-4,7-14,17,27H,5-6,15-16,18H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.575 g/mol  logS: -5.91446  SlogP: 4.59242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159175  Sterimol/B1: 2.15589  Sterimol/B2: 2.50414  Sterimol/B3: 7.47768
  Sterimol/B4: 11.5267  Sterimol/L: 16.8126 
 
 Surface and Volume Properties
  Accessible surface: 740.157  Positive charged surface: 448.976  Negative charged surface: 291.181  Volume: 428.125
  Hydrophobic surface: 607.059  Hydrophilic surface: 133.098
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.