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IFLAB-ZINC04088402

 MMsINC code: MMs02015604
Type: Neutral
Formula: C19H15N3O3S2
SMILES:   s1cc(nc1NC(=O)c1cc2scnc2cc1)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C19H15N3O3S2/c1-24-15-6-4-11(7-16(15)25-2)14-9-26-19(21-14)22-18(23)12-3-5-13-17(8-12)27-10-20-13/h3-10H,1-2H3,(H,21,22,23)

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Potential Energy
Epot(MMFF94)=102.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.479 g/mol  logS: -6.00729  SlogP: 4.6893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00303253  Sterimol/B1: 2.38941  Sterimol/B2: 2.64347  Sterimol/B3: 4.81546
  Sterimol/B4: 6.03979  Sterimol/L: 21.8415 
 
 Surface and Volume Properties
  Accessible surface: 655.227  Positive charged surface: 399.04  Negative charged surface: 256.187  Volume: 347.5
  Hydrophobic surface: 518.766  Hydrophilic surface: 136.461
 
 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.