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NANOSIN-ZINC01881709

 MMsINC code: MMs02199549
Type: Neutral
Formula: C9H20NOS+
SMILES:   S(C(=O)C)CC[N+](C(C)C)(C)C
InChI:   InChI=1/C9H20NOS/c1-8(2)10(4,5)6-7-12-9(3)11/h8H,6-7H2,1-5H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.331 g/mol  logS: -1.39902  SlogP: 1.7509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964067  Sterimol/B1: 2.06657  Sterimol/B2: 3.19712  Sterimol/B3: 3.3549
  Sterimol/B4: 5.48296  Sterimol/L: 13.4459 
 
 Surface and Volume Properties
  Accessible surface: 405.803  Positive charged surface: 283.739  Negative charged surface: 122.064  Volume: 200
  Hydrophobic surface: 265.388  Hydrophilic surface: 140.415
 
 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.