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ENAMINE-ZINC02635287

 MMsINC code: MMs01265140
Type: Neutral
Formula: C16H17N3OS2
SMILES:   s1cccc1-c1c2c(sc1)N=C(NC2=O)CN1CCCCC1
InChI:   InChI=1/C16H17N3OS2/c20-15-14-11(12-5-4-8-21-12)10-22-16(14)18-13(17-15)9-19-6-2-1-3-7-19/h4-5,8,10H,1-3,6-7,9H2,(H,17,18,20)

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Potential Energy
Epot(MMFF94)=55.9321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.464 g/mol  logS: -4.85743  SlogP: 3.7359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334575  Sterimol/B1: 2.76044  Sterimol/B2: 3.72488  Sterimol/B3: 4.18046
  Sterimol/B4: 4.51769  Sterimol/L: 16.756 
 
 Surface and Volume Properties
  Accessible surface: 545.833  Positive charged surface: 330.771  Negative charged surface: 215.062  Volume: 300.125
  Hydrophobic surface: 480.748  Hydrophilic surface: 65.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01265141
ENAMINE-ZINC02635287