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PUBCHEM-ZINC03649860

 MMsINC code: MMs03033626
Type: Neutral
Formula: C12H13NS
SMILES:   s1c2CC(NCc2c2c1cccc2)C
InChI:   InChI=1/C12H13NS/c1-8-6-12-10(7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13H,6-7H2,1H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.309 g/mol  logS: -3.28981  SlogP: 3.20187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287306  Sterimol/B1: 2.6049  Sterimol/B2: 2.82909  Sterimol/B3: 3.85025
  Sterimol/B4: 4.40506  Sterimol/L: 12.9627 
 
 Surface and Volume Properties
  Accessible surface: 401.966  Positive charged surface: 244.757  Negative charged surface: 151.803  Volume: 202
  Hydrophobic surface: 350.222  Hydrophilic surface: 51.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03033627
PUBCHEM-ZINC03649860