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IBS-ZINC02205577

 MMsINC code: MMs01802315
Type: Neutral
Formula: C18H15N5O2S
SMILES:   Sc1nnc(n1\N=C\1/c2c(N(C)C/1=O)cccc2)-c1ccccc1OC
InChI:   InChI=1/C18H15N5O2S/c1-22-13-9-5-3-7-11(13)15(17(22)24)21-23-16(19-20-18(23)26)12-8-4-6-10-14(12)25-2/h3-10H,1-2H3,(H,20,26)/b21-15-

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Potential Energy
Epot(MMFF94)=139.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.417 g/mol  logS: -6.78403  SlogP: 2.4712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172351  Sterimol/B1: 2.1456  Sterimol/B2: 5.20967  Sterimol/B3: 6.30994
  Sterimol/B4: 7.07105  Sterimol/L: 15.2703 
 
 Surface and Volume Properties
  Accessible surface: 589.396  Positive charged surface: 347.433  Negative charged surface: 241.963  Volume: 328.625
  Hydrophobic surface: 462.413  Hydrophilic surface: 126.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.