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IFLAB-ZINC01004567

 MMsINC code: MMs01982869
Type: Neutral
Formula: C19H14N4O3S
SMILES:   s1ccnc1NC(c1ccc2c(nccc2)c1O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C19H14N4O3S/c24-18-15(8-5-12-2-1-9-20-17(12)18)16(22-19-21-10-11-27-19)13-3-6-14(7-4-13)23(25)26/h1-11,16,24H,(H,21,22)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=101.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.412 g/mol  logS: -5.20533  SlogP: 4.6021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214838  Sterimol/B1: 2.21578  Sterimol/B2: 3.96448  Sterimol/B3: 4.31574
  Sterimol/B4: 10.7147  Sterimol/L: 14.6179 
 
 Surface and Volume Properties
  Accessible surface: 592.52  Positive charged surface: 306.504  Negative charged surface: 280.995  Volume: 328.625
  Hydrophobic surface: 428.629  Hydrophilic surface: 163.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.