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ENAMINE-ZINC03179858

 MMsINC code: MMs01297228
Type: Neutral
Formula: C26H17N3O5S2
SMILES:   s1c2cc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc2nc1NC(=O)c1ccc(cc
1)-c1ccccc1
InChI:   InChI=1/C26H17N3O5S2/c30-25(19-8-6-18(7-9-19)17-4-2-1-3-5-17)28-26-27-23-15-14-22(16-24(23)35-26)36(33,34)21-12-10-20(11-13-21)29(31)32/h1-16H,(H,27,28,30)

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Potential Energy
Epot(MMFF94)=139.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.57 g/mol  logS: -9.82288  SlogP: 5.9566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398653  Sterimol/B1: 4.59561  Sterimol/B2: 4.69977  Sterimol/B3: 5.14068
  Sterimol/B4: 5.27033  Sterimol/L: 24.3463 
 
 Surface and Volume Properties
  Accessible surface: 775.774  Positive charged surface: 301.576  Negative charged surface: 463.126  Volume: 441.125
  Hydrophobic surface: 567.93  Hydrophilic surface: 207.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.