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ENAMINE-ZINC02635763

 MMsINC code: MMs01265463
Type: Neutral
Formula: C25H23N3O5S
SMILES:   S(=O)(=O)(N(Cc1ccc(cc1)C(=O)NNC(=O)c1oc2c(c1)cccc2)C)c1ccc(c
c1)C
InChI:   InChI=1/C25H23N3O5S/c1-17-7-13-21(14-8-17)34(31,32)28(2)16-18-9-11-19(12-10-18)24(29)26-27-25(30)23-15-20-5-3-4-6-22(20)33-23/h3-15H,16H2,1-2H3,(H,26,29)(H,27,30)

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Potential Energy
Epot(MMFF94)=97.1292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.541 g/mol  logS: -7.33703  SlogP: 3.90312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169191  Sterimol/B1: 2.88488  Sterimol/B2: 3.05645  Sterimol/B3: 4.39878
  Sterimol/B4: 6.27839  Sterimol/L: 26.009 
 
 Surface and Volume Properties
  Accessible surface: 771.319  Positive charged surface: 430.53  Negative charged surface: 335.143  Volume: 434
  Hydrophobic surface: 607.384  Hydrophilic surface: 163.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.