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NCID-ZINC04809113

 MMsINC code: MMs02409231
Type: Neutral
Formula: C25H21NO3S
SMILES:   S(=O)(=O)(Nc1ccccc1)c1ccccc1C(O)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H21NO3S/c27-25(20-12-4-1-5-13-20,21-14-6-2-7-15-21)23-18-10-11-19-24(23)30(28,29)26-22-16-8-3-9-17-22/h1-19,26-27H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.513 g/mol  logS: -6.35354  SlogP: 5.0831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208145  Sterimol/B1: 2.83886  Sterimol/B2: 3.53678  Sterimol/B3: 5.78887
  Sterimol/B4: 8.57363  Sterimol/L: 15.935 
 
 Surface and Volume Properties
  Accessible surface: 621.685  Positive charged surface: 348.21  Negative charged surface: 273.475  Volume: 385
  Hydrophobic surface: 560.146  Hydrophilic surface: 61.539
 
 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.