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ASINEX-ZINC04906256

 MMsINC code: MMs00401369
Type: Neutral
Formula: C17H16N4O3S2
SMILES:   s1c2N=C(SCc3[nH]nc(O)c3)N(Cc3occc3)C(=O)c2cc1CC
InChI:   InChI=1/C17H16N4O3S2/c1-2-12-7-13-15(26-12)18-17(25-9-10-6-14(22)20-19-10)21(16(13)23)8-11-4-3-5-24-11/h3-7H,2,8-9H2,1H3,(H2,19,20,22)

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Potential Energy
Epot(MMFF94)=20.7143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.472 g/mol  logS: -5.43911  SlogP: 4.44187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923597  Sterimol/B1: 2.20449  Sterimol/B2: 3.03946  Sterimol/B3: 5.2671
  Sterimol/B4: 8.6168  Sterimol/L: 17.4362 
 
 Surface and Volume Properties
  Accessible surface: 633.765  Positive charged surface: 363.274  Negative charged surface: 270.491  Volume: 337.625
  Hydrophobic surface: 405.427  Hydrophilic surface: 228.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00401370
ASINEX-ZINC04906256