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ASINEX-ZINC04218412

 MMsINC code: MMs00319106
Type: Neutral
Formula: C10H14NS+
SMILES:   s1c2c(cc1)C([NH2+]CC2)C1CC1
InChI:   InChI=1/C10H13NS/c1-2-7(1)10-8-4-6-12-9(8)3-5-11-10/h4,6-7,10-11H,1-3,5H2/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.295 g/mol  logS: -1.72024  SlogP: 1.41417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177069  Sterimol/B1: 2.87209  Sterimol/B2: 2.92614  Sterimol/B3: 3.72792
  Sterimol/B4: 6.77569  Sterimol/L: 10.7407 
 
 Surface and Volume Properties
  Accessible surface: 377.067  Positive charged surface: 247.361  Negative charged surface: 129.707  Volume: 185.5
  Hydrophobic surface: 313.503  Hydrophilic surface: 63.564
 
 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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Ions/Tautomers related molecules


MMs00319107
ASINEX-ZINC04218412