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AURORAFEINCHEMIE-ZINC04222980

 MMsINC code: MMs00468970
Type: Ionized
Formula: C8H13N2S+
SMILES:   s1cccc1C1[NH2+]CCNC1
InChI:   InChI=1/C8H12N2S/c1-2-8(11-5-1)7-6-9-3-4-10-7/h1-2,5,7,9-10H,3-4,6H2/p+1/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.272 g/mol  logS: -0.82344  SlogP: 0.0513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143867  Sterimol/B1: 3.16979  Sterimol/B2: 3.60801  Sterimol/B3: 3.60884
  Sterimol/B4: 3.89301  Sterimol/L: 11.599 
 
 Surface and Volume Properties
  Accessible surface: 364.986  Positive charged surface: 259.938  Negative charged surface: 105.048  Volume: 169.875
  Hydrophobic surface: 294.945  Hydrophilic surface: 70.041
 
 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:


MMs00468968
AURORAFEINCHEMIE-ZINC04222980