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CHEMBRIDGE-ZINC00201302

 MMsINC code: MMs00595225
Type: Neutral
Formula: C15H19N3O2S
SMILES:   S1C(N(N=C1NC(=O)C)C(=O)C)(C)c1ccc(cc1)CC
InChI:   InChI=1/C15H19N3O2S/c1-5-12-6-8-13(9-7-12)15(4)18(11(3)20)17-14(21-15)16-10(2)19/h6-9H,5H2,1-4H3,(H,16,17,19)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=67.5731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.402 g/mol  logS: -4.7753  SlogP: 2.73557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179242  Sterimol/B1: 2.53481  Sterimol/B2: 3.45535  Sterimol/B3: 5.43365
  Sterimol/B4: 7.10773  Sterimol/L: 15.4826 
 
 Surface and Volume Properties
  Accessible surface: 542.342  Positive charged surface: 327.962  Negative charged surface: 214.38  Volume: 291.25
  Hydrophobic surface: 383.51  Hydrophilic surface: 158.832
 
 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.