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IFLAB-ZINC05181073

 MMsINC code: MMs02077330
Type: Neutral
Formula: C19H18N4O4S
SMILES:   s1c2cc(OC)ccc2nc1N1CCN(CC1)C(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C19H18N4O4S/c1-27-15-5-6-16-17(12-15)28-19(20-16)22-9-7-21(8-10-22)18(24)13-3-2-4-14(11-13)23(25)26/h2-6,11-12H,7-10H2,1H3

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Potential Energy
Epot(MMFF94)=158.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.443 g/mol  logS: -5.42307  SlogP: 3.1755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531257  Sterimol/B1: 3.71366  Sterimol/B2: 4.22041  Sterimol/B3: 4.65811
  Sterimol/B4: 5.5021  Sterimol/L: 19.5813 
 
 Surface and Volume Properties
  Accessible surface: 637.679  Positive charged surface: 372.719  Negative charged surface: 264.959  Volume: 347.625
  Hydrophobic surface: 481.104  Hydrophilic surface: 156.575
 
 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.