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ENAMINE-ZINC03410434

 MMsINC code: MMs01425345
Type: Neutral
Formula: C10H16NS+
SMILES:   S(CC[NH3+])c1cc(C)c(cc1)C
InChI:   InChI=1/C10H15NS/c1-8-3-4-10(7-9(8)2)12-6-5-11/h3-4,7H,5-6,11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.311 g/mol  logS: -3.02109  SlogP: 1.63744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05187  Sterimol/B1: 2.57123  Sterimol/B2: 3.01554  Sterimol/B3: 4.03496
  Sterimol/B4: 5.39662  Sterimol/L: 13.3946 
 
 Surface and Volume Properties
  Accessible surface: 418.463  Positive charged surface: 289.903  Negative charged surface: 128.56  Volume: 197.5
  Hydrophobic surface: 302.603  Hydrophilic surface: 115.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs01425346
ENAMINE-ZINC03410434