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NCID-ZINC04769583

 MMsINC code: MMs02402358
Type: Neutral
Formula: C10H14N2S
SMILES:   S(Cc1ccc(cc1C)C)C(N)=N
InChI:   InChI=1/C10H14N2S/c1-7-3-4-9(8(2)5-7)6-13-10(11)12/h3-5H,6H2,1-2H3,(H3,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.2743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.302 g/mol  logS: -3.83344  SlogP: 2.69651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068048  Sterimol/B1: 1.56145  Sterimol/B2: 3.77433  Sterimol/B3: 4.65754
  Sterimol/B4: 4.74134  Sterimol/L: 13.5492 
 
 Surface and Volume Properties
  Accessible surface: 412.223  Positive charged surface: 257.302  Negative charged surface: 154.92  Volume: 197.625
  Hydrophobic surface: 262.841  Hydrophilic surface: 149.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.