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PUBCHEM-ZINC03730659

 MMsINC code: MMs03060911
Type: Ionized
Formula: C12H21N2S+
SMILES:   s1ccc(C)c1C([NH+]1CCNCC1)CC
InChI:   InChI=1/C12H20N2S/c1-3-11(12-10(2)4-9-15-12)14-7-5-13-6-8-14/h4,9,11,13H,3,5-8H2,1-2H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.38 g/mol  logS: -1.64384  SlogP: 1.09122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219744  Sterimol/B1: 2.54556  Sterimol/B2: 3.79995  Sterimol/B3: 4.26929
  Sterimol/B4: 6.96493  Sterimol/L: 11.4944 
 
 Surface and Volume Properties
  Accessible surface: 444.169  Positive charged surface: 322.057  Negative charged surface: 122.111  Volume: 240.625
  Hydrophobic surface: 383.58  Hydrophilic surface: 60.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03060910
PUBCHEM-ZINC03730659