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CHEMBRIDGE-ZINC01746972

 MMsINC code: MMs00695330
Type: Neutral
Formula: C21H17Cl2N3O4S2
SMILES:   Clc1cccc(Cl)c1\C=C/1\SC(=O)N(CC(=O)Nc2sc3c(CCCC3)c2C(=O)N)C\
1=O
InChI:   InChI=1/C21H17Cl2N3O4S2/c22-12-5-3-6-13(23)11(12)8-15-20(29)26(21(30)32-15)9-16(27)25-19-17(18(24)28)10-4-1-2-7-14(10)31-19/h3,5-6,8H,1-2,4,7,9H2,(H2,24,28)(H,25,27)/b15-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.915 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: 0.0950258  Sterimol/B1: 2.19602  Sterimol/B2: 3.16873  Sterimol/B3: 6.5242
  Sterimol/B4: 8.10534  Sterimol/L: 18.9208 
 
 Surface and Volume Properties
  Accessible surface: 704.387  Positive charged surface: 364.51  Negative charged surface: 339.876  Volume: 410.75
  Hydrophobic surface: 479.15  Hydrophilic surface: 225.237
 
 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.