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IBS-ZINC05156509

 MMsINC code: MMs01925210
Type: Neutral
Formula: C19H17N3O5S
SMILES:   S1\C(=C/c2oc(cc2)-c2cccc([N+](=O)[O-])c2C)\C(=O)N=C1N1CCOCC1
InChI:   InChI=1/C19H17N3O5S/c1-12-14(3-2-4-15(12)22(24)25)16-6-5-13(27-16)11-17-18(23)20-19(28-17)21-7-9-26-10-8-21/h2-6,11H,7-10H2,1H3/b17-11-

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Potential Energy
Epot(MMFF94)=111.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.427 g/mol  logS: -6.46837  SlogP: 3.46572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803249  Sterimol/B1: 2.36398  Sterimol/B2: 5.12217  Sterimol/B3: 5.46867
  Sterimol/B4: 6.87025  Sterimol/L: 15.6386 
 
 Surface and Volume Properties
  Accessible surface: 622.031  Positive charged surface: 360.869  Negative charged surface: 261.163  Volume: 349.875
  Hydrophobic surface: 435.368  Hydrophilic surface: 186.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.