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ENAMINE-ZINC03347500

 MMsINC code: MMs01387295
Type: Neutral
Formula: C20H17N3S
SMILES:   s1cc(c2c1ncnc2NC(C)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C20H17N3S/c1-14(15-8-4-2-5-9-15)23-19-18-17(16-10-6-3-7-11-16)12-24-20(18)22-13-21-19/h2-14H,1H3,(H,21,22,23)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=80.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.443 g/mol  logS: -7.18188  SlogP: 5.6269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156435  Sterimol/B1: 2.11165  Sterimol/B2: 3.6565  Sterimol/B3: 4.97244
  Sterimol/B4: 7.94857  Sterimol/L: 14.2101 
 
 Surface and Volume Properties
  Accessible surface: 530.687  Positive charged surface: 292.675  Negative charged surface: 233.975  Volume: 321.125
  Hydrophobic surface: 441.899  Hydrophilic surface: 88.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.