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ENAMINE-ZINC03254733

 MMsINC code: MMs01332807
Type: Neutral
Formula: C25H19NO5S2
SMILES:   s1cccc1S(=O)(=O)Nc1c2c(c3oc(C)c(c3c1)C(OCc1ccccc1)=O)cccc2
InChI:   InChI=1/C25H19NO5S2/c1-16-23(25(27)30-15-17-8-3-2-4-9-17)20-14-21(26-33(28,29)22-12-7-13-32-22)18-10-5-6-11-19(18)24(20)31-16/h2-14,26H,15H2,1H3

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Potential Energy
Epot(MMFF94)=104.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.561 g/mol  logS: -8.79796  SlogP: 6.38012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171838  Sterimol/B1: 2.35323  Sterimol/B2: 3.38346  Sterimol/B3: 6.32115
  Sterimol/B4: 9.03019  Sterimol/L: 16.7697 
 
 Surface and Volume Properties
  Accessible surface: 724.466  Positive charged surface: 349.182  Negative charged surface: 363.641  Volume: 419.375
  Hydrophobic surface: 614.492  Hydrophilic surface: 109.974
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.