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CHEMBRIDGE-ZINC01776431

 MMsINC code: MMs00696556
Type: Neutral
Formula: C21H17Cl2N3O4S2
SMILES:   Clc1cc(Cl)ccc1\C=C\1/SC(=O)N(CC(=O)Nc2sc3c(CCCC3)c2C(=O)N)C/
1=O
InChI:   InChI=1/C21H17Cl2N3O4S2/c22-11-6-5-10(13(23)8-11)7-15-20(29)26(21(30)32-15)9-16(27)25-19-17(18(24)28)12-3-1-2-4-14(12)31-19/h5-8H,1-4,9H2,(H2,24,28)(H,25,27)/b15-7-

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Potential Energy
Epot(MMFF94)=90.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.422 g/mol  logS: -7.75562  SlogP: 4.70754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400349  Sterimol/B1: 2.9386  Sterimol/B2: 4.83139  Sterimol/B3: 5.44149
  Sterimol/B4: 5.78533  Sterimol/L: 21.646 
 
 Surface and Volume Properties
  Accessible surface: 730.573  Positive charged surface: 350.58  Negative charged surface: 379.993  Volume: 410.875
  Hydrophobic surface: 496.451  Hydrophilic surface: 234.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.