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PUBCHEM-ZINC03734814

 MMsINC code: MMs03063150
Type: Ionized
Formula: C9H14NS+
SMILES:   s1cc(cc1)C1[NH2+]CCCC1
InChI:   InChI=1/C9H13NS/c1-2-5-10-9(3-1)8-4-6-11-7-8/h4,6-7,9-10H,1-3,5H2/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.85055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.284 g/mol  logS: -1.50889  SlogP: 1.632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17914  Sterimol/B1: 2.48995  Sterimol/B2: 3.2924  Sterimol/B3: 3.84827
  Sterimol/B4: 4.40861  Sterimol/L: 11.6341 
 
 Surface and Volume Properties
  Accessible surface: 366.396  Positive charged surface: 243.839  Negative charged surface: 122.557  Volume: 175.25
  Hydrophobic surface: 329.966  Hydrophilic surface: 36.43
 
 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:


MMs03063149
PUBCHEM-ZINC03734814