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CHEMDIV-ZINC07006388

 MMsINC code: MMs01071439
Type: Neutral
Formula: C16H18N4O2S
SMILES:   S(C)C1=Nc2c(nn(c2)CC)C(=O)N1Cc1ccc(OC)cc1
InChI:   InChI=1/C16H18N4O2S/c1-4-19-10-13-14(18-19)15(21)20(16(17-13)23-3)9-11-5-7-12(22-2)8-6-11/h5-8,10H,4,9H2,1-3H3

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Potential Energy
Epot(MMFF94)=69.3933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.412 g/mol  logS: -3.76176  SlogP: 3.4509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107597  Sterimol/B1: 2.03075  Sterimol/B2: 2.75265  Sterimol/B3: 5.02066
  Sterimol/B4: 9.51533  Sterimol/L: 15.1311 
 
 Surface and Volume Properties
  Accessible surface: 575.019  Positive charged surface: 388.063  Negative charged surface: 186.956  Volume: 306.25
  Hydrophobic surface: 430.271  Hydrophilic surface: 144.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.