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PUBCHEM-ZINC02534115

 MMsINC code: MMs02896212
Type: Ionized
Formula: C12H16NS+
SMILES:   s1cc(c2c1cccc2)CC([NH2+]C)C
InChI:   InChI=1/C12H15NS/c1-9(13-2)7-10-8-14-12-6-4-3-5-11(10)12/h3-6,8-9,13H,7H2,1-2H3/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.333 g/mol  logS: -2.9901  SlogP: 2.02547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186307  Sterimol/B1: 2.42663  Sterimol/B2: 4.08009  Sterimol/B3: 4.42538
  Sterimol/B4: 4.7421  Sterimol/L: 12.1113 
 
 Surface and Volume Properties
  Accessible surface: 423.892  Positive charged surface: 272.749  Negative charged surface: 148.274  Volume: 217.75
  Hydrophobic surface: 366.319  Hydrophilic surface: 57.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02896211
PUBCHEM-ZINC02534115