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PUBCHEM-ZINC05969525

 MMsINC code: MMs03468115
Type: Ionized
Formula: C14H24NS+
SMILES:   s1c(ccc1C)C[NH2+]C1CCCC(C)C1C
InChI:   InChI=1/C14H23NS/c1-10-5-4-6-14(12(10)3)15-9-13-8-7-11(2)16-13/h7-8,10,12,14-15H,4-6,9H2,1-3H3/p+1/t10-,12-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.419 g/mol  logS: -3.40918  SlogP: 3.21102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641269  Sterimol/B1: 3.11003  Sterimol/B2: 3.18592  Sterimol/B3: 3.36553
  Sterimol/B4: 5.44082  Sterimol/L: 14.9065 
 
 Surface and Volume Properties
  Accessible surface: 491.761  Positive charged surface: 342.955  Negative charged surface: 148.806  Volume: 261.875
  Hydrophobic surface: 444.583  Hydrophilic surface: 47.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03468114
PUBCHEM-ZINC05969525