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ENAMINE-ZINC06559450

 MMsINC code: MMs01673953
Type: Neutral
Formula: C16H17N3OS2
SMILES:   s1cccc1C(N(C)C)CNC(=O)c1cc2scnc2cc1
InChI:   InChI=1/C16H17N3OS2/c1-19(2)13(14-4-3-7-21-14)9-17-16(20)11-5-6-12-15(8-11)22-10-18-12/h3-8,10,13H,9H2,1-2H3,(H,17,20)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=95.2943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.464 g/mol  logS: -3.68858  SlogP: 3.486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587797  Sterimol/B1: 2.42206  Sterimol/B2: 3.68208  Sterimol/B3: 3.73332
  Sterimol/B4: 6.3416  Sterimol/L: 18.0573 
 
 Surface and Volume Properties
  Accessible surface: 559.163  Positive charged surface: 340.427  Negative charged surface: 218.735  Volume: 304.875
  Hydrophobic surface: 466.521  Hydrophilic surface: 92.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01673954
ENAMINE-ZINC06559450