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NCID-ZINC04748121

 MMsINC code: MMs02400161
Type: Ionized
Formula: C25H20NO2S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H20NO2S/c26-29(27,28)24-18-16-23(17-19-24)25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-19H,(H-,26,27,28)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.506 g/mol  logS: -7.03718  SlogP: 5.0409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.508153  Sterimol/B1: 2.29045  Sterimol/B2: 2.92081  Sterimol/B3: 8.9141
  Sterimol/B4: 9.04887  Sterimol/L: 13.95 
 
 Surface and Volume Properties
  Accessible surface: 635.52  Positive charged surface: 323.81  Negative charged surface: 311.71  Volume: 385.375
  Hydrophobic surface: 537.627  Hydrophilic surface: 97.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs02400160
NCID-ZINC04748121