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ENAMINE-ZINC03353530

 MMsINC code: MMs01391140
Type: Neutral
Formula: C18H15N5OS
SMILES:   s1c2n(nc(c2cc1C(=O)N\N=C\c1[nH]ccc1)C)-c1ccccc1
InChI:   InChI=1/C18H15N5OS/c1-12-15-10-16(17(24)21-20-11-13-6-5-9-19-13)25-18(15)23(22-12)14-7-3-2-4-8-14/h2-11,19H,1H3,(H,21,24)/b20-11+

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Potential Energy
Epot(MMFF94)=106.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.418 g/mol  logS: -5.01944  SlogP: 3.48742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00950786  Sterimol/B1: 2.00708  Sterimol/B2: 2.63338  Sterimol/B3: 2.92334
  Sterimol/B4: 9.7842  Sterimol/L: 19.1155 
 
 Surface and Volume Properties
  Accessible surface: 617.639  Positive charged surface: 313.27  Negative charged surface: 298.693  Volume: 324.625
  Hydrophobic surface: 469.041  Hydrophilic surface: 148.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01391141
ENAMINE-ZINC03353530