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PUBCHEM-ZINC06856301

 MMsINC code: MMs03876415
Type: Ionized
Formula: C14H22NS+
SMILES:   s1cccc1C([NH2+]C1CCCCC1)CC=C
InChI:   InChI=1/C14H21NS/c1-2-7-13(14-10-6-11-16-14)15-12-8-4-3-5-9-12/h2,6,10-13,15H,1,3-5,7-9H2/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.0821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.403 g/mol  logS: -3.0704  SlogP: 3.3569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164488  Sterimol/B1: 2.53003  Sterimol/B2: 2.58836  Sterimol/B3: 4.7923
  Sterimol/B4: 9.04934  Sterimol/L: 11.3129 
 
 Surface and Volume Properties
  Accessible surface: 486.694  Positive charged surface: 326.042  Negative charged surface: 160.652  Volume: 258.125
  Hydrophobic surface: 433.957  Hydrophilic surface: 52.737
 
 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:


MMs03876414
PUBCHEM-ZINC06856301