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CHEMBLOCK-ZINC00129157

 MMsINC code: MMs00500841
Type: Neutral
Formula: C14H19N3S
SMILES:   s1c2CC(CCc2c2c1ncnc2N)C(C)(C)C
InChI:   InChI=1/C14H19N3S/c1-14(2,3)8-4-5-9-10(6-8)18-13-11(9)12(15)16-7-17-13/h7-8H,4-6H2,1-3H3,(H2,15,16,17)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=60.6517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.393 g/mol  logS: -5.7345  SlogP: 3.42444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754279  Sterimol/B1: 2.67204  Sterimol/B2: 2.90388  Sterimol/B3: 3.97853
  Sterimol/B4: 6.18081  Sterimol/L: 14.0531 
 
 Surface and Volume Properties
  Accessible surface: 457.383  Positive charged surface: 303.407  Negative charged surface: 149.123  Volume: 254.875
  Hydrophobic surface: 274.482  Hydrophilic surface: 182.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.