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ENAMINE-ZINC03323988

 MMsINC code: MMs01371923
Type: Neutral
Formula: C21H22ClN3O5S2
SMILES:   Clc1ccc(S(=O)(=O)NC(C(OCC(=O)Nc2sc3CC(CCc3c2C#N)C)=O)C)cc1
InChI:   InChI=1/C21H22ClN3O5S2/c1-12-3-8-16-17(10-23)20(31-18(16)9-12)24-19(26)11-30-21(27)13(2)25-32(28,29)15-6-4-14(22)5-7-15/h4-7,12-13,25H,3,8-9,11H2,1-2H3,(H,24,26)/t12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=72.6036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.008 g/mol  logS: -6.60893  SlogP: 3.24662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195714  Sterimol/B1: 3.35957  Sterimol/B2: 3.58452  Sterimol/B3: 4.21038
  Sterimol/B4: 8.74821  Sterimol/L: 21.5641 
 
 Surface and Volume Properties
  Accessible surface: 763.863  Positive charged surface: 406.428  Negative charged surface: 357.435  Volume: 418.25
  Hydrophobic surface: 506.52  Hydrophilic surface: 257.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.