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ENAMINE-ZINC03532868

 MMsINC code: MMs01494639
Type: Neutral
Formula: C25H26N2O3S
SMILES:   S(=O)(=O)(N1CCCCC1C(=O)NC(c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H26N2O3S/c28-25(26-24(20-12-4-1-5-13-20)21-14-6-2-7-15-21)23-18-10-11-19-27(23)31(29,30)22-16-8-3-9-17-22/h1-9,12-17,23-24H,10-11,18-19H2,(H,26,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.56 g/mol  logS: -5.76096  SlogP: 4.2311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297597  Sterimol/B1: 2.61267  Sterimol/B2: 3.4828  Sterimol/B3: 7.30203
  Sterimol/B4: 8.29403  Sterimol/L: 15.0293 
 
 Surface and Volume Properties
  Accessible surface: 675.668  Positive charged surface: 395.521  Negative charged surface: 280.147  Volume: 413.5
  Hydrophobic surface: 624.085  Hydrophilic surface: 51.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.