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ENAMINE-ZINC02635287

 MMsINC code: MMs01265141
Type: Ionized
Formula: C16H18N3OS2+
SMILES:   s1cccc1-c1c2c(sc1)N=C(NC2=O)C[NH+]1CCCCC1
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)/p+1

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Potential Energy
Epot(MMFF94)=23.0759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.472 g/mol  logS: -4.83304  SlogP: 2.3188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659139  Sterimol/B1: 2.57523  Sterimol/B2: 3.67191  Sterimol/B3: 4.28169
  Sterimol/B4: 5.0821  Sterimol/L: 16.9087 
 
 Surface and Volume Properties
  Accessible surface: 556.092  Positive charged surface: 340.931  Negative charged surface: 215.161  Volume: 306.25
  Hydrophobic surface: 467.412  Hydrophilic surface: 88.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01265140
ENAMINE-ZINC02635287