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IFLAB-ZINC02723960

 MMsINC code: MMs02002869
Type: Neutral
Formula: C17H13N3O3S2
SMILES:   s1c2c(nc1NC(=O)c1cc3scnc3cc1)c(OC)ccc2OC
InChI:   InChI=1/C17H13N3O3S2/c1-22-11-5-6-12(23-2)15-14(11)19-17(25-15)20-16(21)9-3-4-10-13(7-9)24-8-18-10/h3-8H,1-2H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=95.3487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.441 g/mol  logS: -5.42759  SlogP: 4.1755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00359166  Sterimol/B1: 2.37252  Sterimol/B2: 2.3801  Sterimol/B3: 2.55986
  Sterimol/B4: 9.34147  Sterimol/L: 18.1621 
 
 Surface and Volume Properties
  Accessible surface: 598.48  Positive charged surface: 381.712  Negative charged surface: 216.767  Volume: 316.5
  Hydrophobic surface: 452.164  Hydrophilic surface: 146.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.