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ENAMINE-ZINC06790764

 MMsINC code: MMs01699897
Type: Neutral
Formula: C23H17NO4S
SMILES:   S\1\C(=C\c2cc(OCc3ccccc3)ccc2)\C(=O)N/C/1=C/C(=O)c1occc1
InChI:   InChI=1/C23H17NO4S/c25-19(20-10-5-11-27-20)14-22-24-23(26)21(29-22)13-17-8-4-9-18(12-17)28-15-16-6-2-1-3-7-16/h1-14H,15H2,(H,24,26)/b21-13+,22-14+

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Potential Energy
Epot(MMFF94)=95.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.458 g/mol  logS: -6.94382  SlogP: 5.0532  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0347652  Sterimol/B1: 2.5162  Sterimol/B2: 3.36533  Sterimol/B3: 3.86102
  Sterimol/B4: 10.6626  Sterimol/L: 18.9833 
 
 Surface and Volume Properties
  Accessible surface: 688.415  Positive charged surface: 344.748  Negative charged surface: 343.667  Volume: 372.25
  Hydrophobic surface: 548.556  Hydrophilic surface: 139.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01699898
ENAMINE-ZINC06790764