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ENAMINE-ZINC06844199

 MMsINC code: MMs01703702
Type: Neutral
Formula: C18H20N4O2S
SMILES:   S(C(C(=O)N(C)C)c1ccccc1)c1nnc(n1C)-c1ccoc1C
InChI:   InChI=1/C18H20N4O2S/c1-12-14(10-11-24-12)16-19-20-18(22(16)4)25-15(17(23)21(2)3)13-8-6-5-7-9-13/h5-11,15H,1-4H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=77.1178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.45 g/mol  logS: -5.93271  SlogP: 3.75982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11181  Sterimol/B1: 2.23614  Sterimol/B2: 3.77733  Sterimol/B3: 6.08708
  Sterimol/B4: 6.2474  Sterimol/L: 17.1437 
 
 Surface and Volume Properties
  Accessible surface: 614.436  Positive charged surface: 388.055  Negative charged surface: 226.38  Volume: 338.5
  Hydrophobic surface: 538.209  Hydrophilic surface: 76.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.