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MAYBRIDGE-ZINC00131859

 MMsINC code: MMs02137502
Type: Neutral
Formula: C14H19N3S2
SMILES:   S(Cc1ccc(cc1)C(C)(C)C)C1=NNC(=S)N1C
InChI:   InChI=1/C14H19N3S2/c1-14(2,3)11-7-5-10(6-8-11)9-19-13-16-15-12(18)17(13)4/h5-8H,9H2,1-4H3,(H,15,18)

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Potential Energy
Epot(MMFF94)=59.1478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.459 g/mol  logS: -6.12989  SlogP: 3.5746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684404  Sterimol/B1: 2.78499  Sterimol/B2: 2.89852  Sterimol/B3: 4.33865
  Sterimol/B4: 4.88552  Sterimol/L: 17.7491 
 
 Surface and Volume Properties
  Accessible surface: 548.585  Positive charged surface: 328.522  Negative charged surface: 220.063  Volume: 287.5
  Hydrophobic surface: 323.627  Hydrophilic surface: 224.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.