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IFLAB-ZINC02461654

 MMsINC code: MMs01991610
Type: Neutral
Formula: C19H15N4O3S+
SMILES:   s1cccc1-c1[nH]c2[n+](ccc(c2)C)c1NC(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C19H14N4O3S/c1-12-8-9-22-16(11-12)20-17(15-3-2-10-27-15)18(22)21-19(24)13-4-6-14(7-5-13)23(25)26/h2-11H,1H3,(H,21,24)/p+1

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Potential Energy
Epot(MMFF94)=131.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.42 g/mol  logS: -7.14603  SlogP: 3.95082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241527  Sterimol/B1: 2.69481  Sterimol/B2: 3.52661  Sterimol/B3: 3.79595
  Sterimol/B4: 8.77629  Sterimol/L: 17.7144 
 
 Surface and Volume Properties
  Accessible surface: 603.872  Positive charged surface: 314.464  Negative charged surface: 289.407  Volume: 334.875
  Hydrophobic surface: 436.769  Hydrophilic surface: 167.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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.