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ENAMINE-ZINC04807167

 MMsINC code: MMs01552285
Type: Neutral
Formula: C20H18N2O3S
SMILES:   S1(=O)(=O)N(c2c3c(ccc2)cccc13)CC(=O)NC(C)c1ccccc1
InChI:   InChI=1/C20H18N2O3S/c1-14(15-7-3-2-4-8-15)21-19(23)13-22-17-11-5-9-16-10-6-12-18(20(16)17)26(22,24)25/h2-12,14H,13H2,1H3,(H,21,23)/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.441 g/mol  logS: -5.62236  SlogP: 3.3214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648452  Sterimol/B1: 2.63731  Sterimol/B2: 3.28573  Sterimol/B3: 4.81193
  Sterimol/B4: 6.47942  Sterimol/L: 17.9373 
 
 Surface and Volume Properties
  Accessible surface: 605.148  Positive charged surface: 312.02  Negative charged surface: 282.287  Volume: 334
  Hydrophobic surface: 487.777  Hydrophilic surface: 117.371
 
 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.