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IBS-ZINC00950367

 MMsINC code: MMs01758767
Type: Neutral
Formula: C15H14N4O3S2
SMILES:   s1c2cc(S(=O)(=O)NCC)ccc2nc1NC(=O)c1ccncc1
InChI:   InChI=1/C15H14N4O3S2/c1-2-17-24(21,22)11-3-4-12-13(9-11)23-15(18-12)19-14(20)10-5-7-16-8-6-10/h3-9,17H,2H2,1H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=31.5543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.434 g/mol  logS: -3.54877  SlogP: 2.2418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404325  Sterimol/B1: 2.40591  Sterimol/B2: 2.53648  Sterimol/B3: 5.49643
  Sterimol/B4: 6.04509  Sterimol/L: 18.5349 
 
 Surface and Volume Properties
  Accessible surface: 592.582  Positive charged surface: 342.549  Negative charged surface: 250.033  Volume: 306.125
  Hydrophobic surface: 399.177  Hydrophilic surface: 193.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.