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CHEMSTAR-ZINC00127480

 MMsINC code: MMs01073120
Type: Neutral
Formula: C17H20N2O2S2
SMILES:   s1c2CC(CCc2c(C(=O)N(C)C)c1NC(=O)c1sccc1)C
InChI:   InChI=1/C17H20N2O2S2/c1-10-6-7-11-13(9-10)23-16(14(11)17(21)19(2)3)18-15(20)12-5-4-8-22-12/h4-5,8,10H,6-7,9H2,1-3H3,(H,18,20)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=63.0399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.491 g/mol  logS: -4.77072  SlogP: 3.88844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055145  Sterimol/B1: 3.04173  Sterimol/B2: 3.43655  Sterimol/B3: 3.97404
  Sterimol/B4: 7.97555  Sterimol/L: 16.8858 
 
 Surface and Volume Properties
  Accessible surface: 584.327  Positive charged surface: 370.001  Negative charged surface: 214.326  Volume: 323
  Hydrophobic surface: 507.875  Hydrophilic surface: 76.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.