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MAYBRIDGE-ZINC04302147

 MMsINC code: MMs02164459
Type: Neutral
Formula: C15H18N2O4S2
SMILES:   S(=O)(=O)(CCSC=1NC(=O)C=C(N=1)COC)c1ccc(cc1)C
InChI:   InChI=1/C15H18N2O4S2/c1-11-3-5-13(6-4-11)23(19,20)8-7-22-15-16-12(10-21-2)9-14(18)17-15/h3-6,9H,7-8,10H2,1-2H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=20.4752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.451 g/mol  logS: -4.56483  SlogP: 1.51802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401047  Sterimol/B1: 3.46097  Sterimol/B2: 3.83708  Sterimol/B3: 5.1048
  Sterimol/B4: 5.47834  Sterimol/L: 17.7997 
 
 Surface and Volume Properties
  Accessible surface: 616.376  Positive charged surface: 365.962  Negative charged surface: 250.413  Volume: 311.5
  Hydrophobic surface: 420.535  Hydrophilic surface: 195.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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.