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NCID-ZINC01872858

 MMsINC code: MMs02376849
Type: Neutral
Formula: C27H25NO3S
SMILES:   S(=O)(=O)(Nc1ccccc1)c1ccc(cc1CC(O)(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C27H25NO3S/c1-21-17-18-26(32(30,31)28-25-15-9-4-10-16-25)22(19-21)20-27(29,23-11-5-2-6-12-23)24-13-7-3-8-14-24/h2-19,28-29H,20H2,1H3

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Potential Energy
Epot(MMFF94)=149.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.567 g/mol  logS: -6.88893  SlogP: 5.58589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200386  Sterimol/B1: 2.45233  Sterimol/B2: 2.8247  Sterimol/B3: 6.05843
  Sterimol/B4: 10.9784  Sterimol/L: 14.7601 
 
 Surface and Volume Properties
  Accessible surface: 673.251  Positive charged surface: 369.94  Negative charged surface: 303.31  Volume: 422.125
  Hydrophobic surface: 583.698  Hydrophilic surface: 89.553
 
 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.