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CHEMDIV-ZINC05108271

 MMsINC code: MMs00989630
Type: Neutral
Formula: C18H16N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3)CC(=O)NCc2ccc(cc2)C)cc1
InChI:   InChI=1/C18H16N4O2S/c1-12-2-4-13(5-3-12)9-19-17(23)10-22-18(24)15-8-16-14(6-7-25-16)21(15)11-20-22/h2-8,11H,9-10H2,1H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=76.2429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.418 g/mol  logS: -4.43791  SlogP: 2.84122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243086  Sterimol/B1: 3.05267  Sterimol/B2: 3.55471  Sterimol/B3: 3.97973
  Sterimol/B4: 4.35086  Sterimol/L: 20.7798 
 
 Surface and Volume Properties
  Accessible surface: 622.599  Positive charged surface: 339.011  Negative charged surface: 283.588  Volume: 320.625
  Hydrophobic surface: 484.633  Hydrophilic surface: 137.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.