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NCID-ZINC01563014

 MMsINC code: MMs02224847
Type: Neutral
Formula: C11H18N2O2S2
SMILES:   S(SCC)C12N(CCC1)C(=O)C(N(C)C2=O)C
InChI:   InChI=1/C11H18N2O2S2/c1-4-16-17-11-6-5-7-13(11)9(14)8(2)12(3)10(11)15/h8H,4-7H2,1-3H3/t8-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=89.7492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.409 g/mol  logS: -3.23098  SlogP: 1.5669  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.153021  Sterimol/B1: 2.49748  Sterimol/B2: 3.48667  Sterimol/B3: 4.59965
  Sterimol/B4: 5.70244  Sterimol/L: 12.8203 
 
 Surface and Volume Properties
  Accessible surface: 457.812  Positive charged surface: 312.556  Negative charged surface: 145.256  Volume: 251.5
  Hydrophobic surface: 314.961  Hydrophilic surface: 142.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.