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ENAMINE-ZINC03252717

 MMsINC code: MMs01331660
Type: Neutral
Formula: C18H14N4O2S
SMILES:   s1c2c(nc1C=1C(=O)CN(C=1N)c1ccc(cc1)C(=O)N)cccc2
InChI:   InChI=1/C18H14N4O2S/c19-16-15(18-21-12-3-1-2-4-14(12)25-18)13(23)9-22(16)11-7-5-10(6-8-11)17(20)24/h1-8H,9,19H2,(H2,20,24)

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Potential Energy
Epot(MMFF94)=91.1009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.402 g/mol  logS: -4.65771  SlogP: 2.1118  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0295272  Sterimol/B1: 3.15169  Sterimol/B2: 3.54395  Sterimol/B3: 4.36639
  Sterimol/B4: 4.90826  Sterimol/L: 18.9186 
 
 Surface and Volume Properties
  Accessible surface: 572.973  Positive charged surface: 326.477  Negative charged surface: 246.496  Volume: 312.375
  Hydrophobic surface: 352.815  Hydrophilic surface: 220.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.