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ENAMINE-ZINC03411649

 MMsINC code: MMs01426194
Type: Neutral
Formula: C17H18N4O2S
SMILES:   S(C(C(=O)N)C)c1nnc(n1Cc1ccccc1)-c1ccoc1C
InChI:   InChI=1/C17H18N4O2S/c1-11-14(8-9-23-11)16-19-20-17(24-12(2)15(18)22)21(16)10-13-6-4-3-5-7-13/h3-9,12H,10H2,1-2H3,(H2,18,22)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=61.9774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.423 g/mol  logS: -6.4719  SlogP: 3.12712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148756  Sterimol/B1: 1.98547  Sterimol/B2: 2.19745  Sterimol/B3: 6.17045
  Sterimol/B4: 8.55502  Sterimol/L: 14.9934 
 
 Surface and Volume Properties
  Accessible surface: 575.78  Positive charged surface: 311.985  Negative charged surface: 263.795  Volume: 320.125
  Hydrophobic surface: 388.305  Hydrophilic surface: 187.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.