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CHEMBLOCK-ZINC04593946

 MMsINC code: MMs00560249
Type: Neutral
Formula: C12H21N2O3S+
SMILES:   [S+](C)(C)C=1C(=O)NC(=O)N(CCCC(C)C)C=1O
InChI:   InChI=1/C12H20N2O3S/c1-8(2)6-5-7-14-11(16)9(18(3)4)10(15)13-12(14)17/h8H,5-7H2,1-4H3,(H-,13,15,16,17)/p+1

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Potential Energy
Epot(MMFF94)=6.12546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.377 g/mol  logS: -3.27204  SlogP: 1.5794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816872  Sterimol/B1: 2.25965  Sterimol/B2: 4.49457  Sterimol/B3: 4.88283
  Sterimol/B4: 5.16629  Sterimol/L: 15.2002 
 
 Surface and Volume Properties
  Accessible surface: 500.528  Positive charged surface: 354.794  Negative charged surface: 145.734  Volume: 261.5
  Hydrophobic surface: 282.966  Hydrophilic surface: 217.562
 
 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.