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AURORAFEINCHEMIE-ZINC03953792

 MMsINC code: MMs00458416
Type: Neutral
Formula: C11H15N2S+
SMILES:   S1CC(=[NH+]CC1)Nc1ccc(cc1)C
InChI:   InChI=1/C11H14N2S/c1-9-2-4-10(5-3-9)13-11-8-14-7-6-12-11/h2-5H,6-8H2,1H3,(H,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.321 g/mol  logS: -3.27199  SlogP: 0.63282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452807  Sterimol/B1: 2.93045  Sterimol/B2: 3.11977  Sterimol/B3: 3.20672
  Sterimol/B4: 4.82502  Sterimol/L: 13.4642 
 
 Surface and Volume Properties
  Accessible surface: 430.724  Positive charged surface: 295.873  Negative charged surface: 134.851  Volume: 209.875
  Hydrophobic surface: 338.812  Hydrophilic surface: 91.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs00458417
AURORAFEINCHEMIE-ZINC03953792