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IFLAB-ZINC04088349

 MMsINC code: MMs02015573
Type: Neutral
Formula: C17H15N3O2S2
SMILES:   s1c2c(nc1NC(=O)c1cc3scnc3cc1)CC(CC2=O)(C)C
InChI:   InChI=1/C17H15N3O2S2/c1-17(2)6-11-14(12(21)7-17)24-16(19-11)20-15(22)9-3-4-10-13(5-9)23-8-18-10/h3-5,8H,6-7H2,1-2H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=77.0137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.458 g/mol  logS: -5.4201  SlogP: 4.16017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024904  Sterimol/B1: 3.03163  Sterimol/B2: 3.14751  Sterimol/B3: 3.62464
  Sterimol/B4: 5.7853  Sterimol/L: 19.2523 
 
 Surface and Volume Properties
  Accessible surface: 564.932  Positive charged surface: 314.267  Negative charged surface: 250.666  Volume: 310.75
  Hydrophobic surface: 369.751  Hydrophilic surface: 195.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.