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NCID-ZINC05662993

 MMsINC code: MMs02483959
Type: Neutral
Formula: C12H16N2OS2
SMILES:   S1CC(=O)N(C1C1CCCCC1)c1sccn1
InChI:   InChI=1/C12H16N2OS2/c15-10-8-17-11(9-4-2-1-3-5-9)14(10)12-13-6-7-16-12/h6-7,9,11H,1-5,8H2/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=39.9266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.405 g/mol  logS: -4.14817  SlogP: 3.1293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210531  Sterimol/B1: 2.38005  Sterimol/B2: 3.07184  Sterimol/B3: 4.60516
  Sterimol/B4: 7.92735  Sterimol/L: 11.2191 
 
 Surface and Volume Properties
  Accessible surface: 447.715  Positive charged surface: 293.722  Negative charged surface: 153.992  Volume: 243.5
  Hydrophobic surface: 374.895  Hydrophilic surface: 72.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.