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PUBCHEM-ZINC05907911

 MMsINC code: MMs03439570
Type: Ionized
Formula: C10H18NS+
SMILES:   s1ccc(C)c1C[NH2+]C(CC)C
InChI:   InChI=1/C10H17NS/c1-4-9(3)11-7-10-8(2)5-6-12-10/h5-6,9,11H,4,7H2,1-3H3/p+1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.57756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.327 g/mol  logS: -1.92432  SlogP: 2.18482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958404  Sterimol/B1: 2.65615  Sterimol/B2: 2.69913  Sterimol/B3: 3.87191
  Sterimol/B4: 5.66332  Sterimol/L: 11.7743 
 
 Surface and Volume Properties
  Accessible surface: 419.037  Positive charged surface: 265.357  Negative charged surface: 153.68  Volume: 203.625
  Hydrophobic surface: 366.631  Hydrophilic surface: 52.406
 
 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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Parent related molecule:


MMs03439569
PUBCHEM-ZINC05907911