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MAYBRIDGE-ZINC04323571

 MMsINC code: MMs02166037
Type: Neutral
Formula: C13H21N3S
SMILES:   S(\C(=N/N)\N)Cc1c(C)c(C)c(C)c(C)c1C
InChI:   InChI=1/C13H21N3S/c1-7-8(2)10(4)12(11(5)9(7)3)6-17-13(14)16-15/h6,15H2,1-5H3,(H2,14,16)

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Potential Energy
Epot(MMFF94)=84.9427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.398 g/mol  logS: -5.23513  SlogP: 2.9167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719925  Sterimol/B1: 3.47588  Sterimol/B2: 3.60087  Sterimol/B3: 4.74548
  Sterimol/B4: 4.74831  Sterimol/L: 13.971 
 
 Surface and Volume Properties
  Accessible surface: 486.944  Positive charged surface: 309.555  Negative charged surface: 177.389  Volume: 258.5
  Hydrophobic surface: 316.399  Hydrophilic surface: 170.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.