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PUBCHEM-ZINC06592095

 MMsINC code: MMs03810907
Type: Neutral
Formula: C18H33N2O3S+
SMILES:   [S+](CCCC)(CCCC)C=1C(=O)NC(=O)N(CCCCCC)C=1O
InChI:   InChI=1/C18H32N2O3S/c1-4-7-10-11-12-20-17(22)15(16(21)19-18(20)23)24(13-8-5-2)14-9-6-3/h4-14H2,1-3H3,(H-,19,21,22,23)/p+1

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Potential Energy
Epot(MMFF94)=-13.3678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.539 g/mol  logS: -5.36044  SlogP: 4.0641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374459  Sterimol/B1: 2.46187  Sterimol/B2: 4.30225  Sterimol/B3: 5.10654
  Sterimol/B4: 7.30474  Sterimol/L: 19.9118 
 
 Surface and Volume Properties
  Accessible surface: 685.585  Positive charged surface: 517.755  Negative charged surface: 167.829  Volume: 365.125
  Hydrophobic surface: 485.14  Hydrophilic surface: 200.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.