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ACROSORGANICS-ZINC01592591

 MMsINC code: MMs00009701
Type: Neutral
Formula: C9H20NOS+
SMILES:   S(C(=O)CCC)CC[N+](C)(C)C
InChI:   InChI=1/C9H20NOS/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.331 g/mol  logS: -1.46159  SlogP: 1.7525  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0615357  Sterimol/B1: 2.97308  Sterimol/B2: 3.50438  Sterimol/B3: 3.57364
  Sterimol/B4: 3.57461  Sterimol/L: 14.7176 
 
 Surface and Volume Properties
  Accessible surface: 431.595  Positive charged surface: 347.256  Negative charged surface: 84.3391  Volume: 206.375
  Hydrophobic surface: 293.158  Hydrophilic surface: 138.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.