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PUBCHEM-ZINC01110270

 MMsINC code: MMs02771926
Type: Neutral
Formula: C21H19N3O5S
SMILES:   S(=O)(=O)(N(CC)c1ccccc1)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c
c1
InChI:   InChI=1/C21H19N3O5S/c1-2-23(18-6-4-3-5-7-18)30(28,29)20-14-10-17(11-15-20)22-21(25)16-8-12-19(13-9-16)24(26)27/h3-15H,2H2,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=131.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.465 g/mol  logS: -6.20973  SlogP: 4.0623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636417  Sterimol/B1: 2.40769  Sterimol/B2: 2.56491  Sterimol/B3: 5.63527
  Sterimol/B4: 7.71312  Sterimol/L: 19.7102 
 
 Surface and Volume Properties
  Accessible surface: 652.555  Positive charged surface: 303.108  Negative charged surface: 349.447  Volume: 370.25
  Hydrophobic surface: 459.057  Hydrophilic surface: 193.498
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.