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PUBCHEM-ZINC02837796

 MMsINC code: MMs02934494
Type: Neutral
Formula: C26H22N4O7S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NCc1occc1)c1cc([N+](=O)[O-])
ccc1)c1ccccc1
InChI:   InChI=1/C26H22N4O7S/c31-25(28-24-14-5-4-13-23(24)26(32)27-17-21-10-7-15-37-21)18-29(19-8-6-9-20(16-19)30(33)34)38(35,36)22-11-2-1-3-12-22/h1-16H,17-18H2,(H,27,32)(H,28,31)

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Potential Energy
Epot(MMFF94)=142.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.549 g/mol  logS: -7.57456  SlogP: 4.2182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138952  Sterimol/B1: 2.47991  Sterimol/B2: 2.98901  Sterimol/B3: 8.22421
  Sterimol/B4: 10.5027  Sterimol/L: 20.6549 
 
 Surface and Volume Properties
  Accessible surface: 800.866  Positive charged surface: 369.887  Negative charged surface: 430.979  Volume: 462.25
  Hydrophobic surface: 597.908  Hydrophilic surface: 202.958
 
 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: 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.