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IBS-ZINC06756972

 MMsINC code: MMs01968290
Type: Neutral
Formula: C16H14N6OS
SMILES:   s1cc(cc1)C1n2nnnc2NC(C)=C1C(=O)Nc1ccccc1
InChI:   InChI=1/C16H14N6OS/c1-10-13(15(23)18-12-5-3-2-4-6-12)14(11-7-8-24-9-11)22-16(17-10)19-20-21-22/h2-9,14H,1H3,(H,18,23)(H,17,19,21)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=76.7312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.395 g/mol  logS: -3.78291  SlogP: 2.7577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144068  Sterimol/B1: 2.1592  Sterimol/B2: 4.03263  Sterimol/B3: 4.31867
  Sterimol/B4: 9.13505  Sterimol/L: 15.1136 
 
 Surface and Volume Properties
  Accessible surface: 535.499  Positive charged surface: 234.322  Negative charged surface: 267.785  Volume: 299.625
  Hydrophobic surface: 428.158  Hydrophilic surface: 107.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.