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CHEMDIV-ZINC06916214

 MMsINC code: MMs01061375
Type: Neutral
Formula: C18H20N4O2S
SMILES:   S(C)c1cc(NC(=O)CN2c3n(nc(c3C(=CC2=O)C)C)C)ccc1
InChI:   InChI=1/C18H20N4O2S/c1-11-8-16(24)22(18-17(11)12(2)20-21(18)3)10-15(23)19-13-6-5-7-14(9-13)25-4/h5-9H,10H2,1-4H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=118.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.45 g/mol  logS: -4.41213  SlogP: 3.19822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137049  Sterimol/B1: 3.58153  Sterimol/B2: 4.43695  Sterimol/B3: 5.44494
  Sterimol/B4: 6.28157  Sterimol/L: 15.8327 
 
 Surface and Volume Properties
  Accessible surface: 596.401  Positive charged surface: 344.116  Negative charged surface: 252.285  Volume: 333.625
  Hydrophobic surface: 461.897  Hydrophilic surface: 134.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.