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CHEMDIV-ZINC00559870

 MMsINC code: MMs00855345
Type: Neutral
Formula: C16H16N2S
SMILES:   S(C(C)c1ccccc1)Cc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C16H16N2S/c1-12(13-7-3-2-4-8-13)19-11-16-17-14-9-5-6-10-15(14)18-16/h2-10,12H,11H2,1H3,(H,17,18)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.384 g/mol  logS: -4.69695  SlogP: 4.9192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882404  Sterimol/B1: 2.10094  Sterimol/B2: 3.57881  Sterimol/B3: 4.20771
  Sterimol/B4: 5.9104  Sterimol/L: 16.2322 
 
 Surface and Volume Properties
  Accessible surface: 528.064  Positive charged surface: 301.906  Negative charged surface: 226.159  Volume: 266.25
  Hydrophobic surface: 433.697  Hydrophilic surface: 94.367
 
 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


MMs00855346
CHEMDIV-ZINC00559870