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ENAMINE-ZINC03463377

 MMsINC code: MMs01458317
Type: Neutral
Formula: C13H17N3S2
SMILES:   s1c(nnc1SCCC)Nc1cccc(C)c1C
InChI:   InChI=1/C13H17N3S2/c1-4-8-17-13-16-15-12(18-13)14-11-7-5-6-9(2)10(11)3/h5-7H,4,8H2,1-3H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=56.9252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.432 g/mol  logS: -5.72992  SlogP: 4.40064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112216  Sterimol/B1: 2.54311  Sterimol/B2: 2.59183  Sterimol/B3: 3.61424
  Sterimol/B4: 5.71925  Sterimol/L: 17.6496 
 
 Surface and Volume Properties
  Accessible surface: 535.69  Positive charged surface: 301.892  Negative charged surface: 233.799  Volume: 266.25
  Hydrophobic surface: 419.84  Hydrophilic surface: 115.85
 
 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.