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IFLAB-ZINC04134994

 MMsINC code: MMs02019733
Type: Neutral
Formula: C15H14N4O3S2
SMILES:   s1c2cc(NC(=S)NC(=O)CN3C(=O)CCC3=O)ccc2nc1C
InChI:   InChI=1/C15H14N4O3S2/c1-8-16-10-3-2-9(6-11(10)24-8)17-15(23)18-12(20)7-19-13(21)4-5-14(19)22/h2-3,6H,4-5,7H2,1H3,(H2,17,18,20,23)

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Potential Energy
Epot(MMFF94)=88.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.434 g/mol  logS: -4.09443  SlogP: 1.56672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345999  Sterimol/B1: 3.17073  Sterimol/B2: 3.28099  Sterimol/B3: 4.47542
  Sterimol/B4: 4.53903  Sterimol/L: 19.2992 
 
 Surface and Volume Properties
  Accessible surface: 590.813  Positive charged surface: 326.044  Negative charged surface: 264.769  Volume: 304.75
  Hydrophobic surface: 374.113  Hydrophilic surface: 216.7
 
 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.