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NANOSIN-ZINC00301199

 MMsINC code: MMs02192198
Type: Neutral
Formula: C11H20NS+
SMILES:   SC12CC3(CC(C1)CC(C3)C2)C[NH3+]
InChI:   InChI=1/C11H19NS/c12-7-10-2-8-1-9(3-10)5-11(13,4-8)6-10/h8-9,13H,1-7,12H2/p+1/t8-,9+,10+,11-

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Potential Energy
Epot(MMFF94)=39.9543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.354 g/mol  logS: -2.32011  SlogP: 1.4971  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.387488  Sterimol/B1: 2.50038  Sterimol/B2: 3.46053  Sterimol/B3: 4.27341
  Sterimol/B4: 6.67183  Sterimol/L: 9.9945 
 
 Surface and Volume Properties
  Accessible surface: 380.65  Positive charged surface: 305.426  Negative charged surface: 75.2237  Volume: 203.375
  Hydrophobic surface: 267.822  Hydrophilic surface: 112.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs02192199
NANOSIN-ZINC00301199