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IBS-ZINC04736760

 MMsINC code: MMs01890991
Type: Neutral
Formula: C19H15N5O2S
SMILES:   S(Cc1cc(ccc1)C)c1nc2n(n1)C(=CC=N2)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C19H15N5O2S/c1-13-4-2-5-14(10-13)12-27-19-21-18-20-9-8-17(23(18)22-19)15-6-3-7-16(11-15)24(25)26/h2-11H,12H2,1H3

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Potential Energy
Epot(MMFF94)=93.6198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.428 g/mol  logS: -7.77927  SlogP: 4.47581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763658  Sterimol/B1: 2.65169  Sterimol/B2: 3.56199  Sterimol/B3: 6.06885
  Sterimol/B4: 7.43333  Sterimol/L: 18.3088 
 
 Surface and Volume Properties
  Accessible surface: 643.532  Positive charged surface: 329.611  Negative charged surface: 313.921  Volume: 340.875
  Hydrophobic surface: 429.093  Hydrophilic surface: 214.439
 
 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.