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MAYBRIDGE-ZINC01025257

 MMsINC code: MMs02148276
Type: Neutral
Formula: C17H22N2O4S2
SMILES:   s1cccc1C1N=C(SCCC(OCC)=O)NC(C)=C1C(OCC)=O
InChI:   InChI=1/C17H22N2O4S2/c1-4-22-13(20)8-10-25-17-18-11(3)14(16(21)23-5-2)15(19-17)12-7-6-9-24-12/h6-7,9,15H,4-5,8,10H2,1-3H3,(H,18,19)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=35.0965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.505 g/mol  logS: -4.57013  SlogP: 3.3674  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0988302  Sterimol/B1: 3.64246  Sterimol/B2: 4.18585  Sterimol/B3: 6.58266
  Sterimol/B4: 6.74259  Sterimol/L: 18.4031 
 
 Surface and Volume Properties
  Accessible surface: 663.819  Positive charged surface: 418.819  Negative charged surface: 245  Volume: 351.25
  Hydrophobic surface: 490.861  Hydrophilic surface: 172.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.