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PUBCHEM-ZINC05829090

 MMsINC code: MMs03404350
Type: Neutral
Formula: C13H15N3OS
SMILES:   S1C(Cc2ccccc2)C(=O)N=C1NNC(C)=C
InChI:   InChI=1/C13H15N3OS/c1-9(2)15-16-13-14-12(17)11(18-13)8-10-6-4-3-5-7-10/h3-7,11,15H,1,8H2,2H3,(H,14,16,17)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=53.1194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.349 g/mol  logS: -3.53767  SlogP: 1.85487  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0237297  Sterimol/B1: 2.94296  Sterimol/B2: 3.00461  Sterimol/B3: 4.73404
  Sterimol/B4: 4.78902  Sterimol/L: 16.3257 
 
 Surface and Volume Properties
  Accessible surface: 498.387  Positive charged surface: 264.506  Negative charged surface: 233.881  Volume: 250.625
  Hydrophobic surface: 334.066  Hydrophilic surface: 164.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.