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PUBCHEM-ZINC02874794

 MMsINC code: MMs02950128
Type: Neutral
Formula: C22H17ClN4O5S3
SMILES:   Clc1ccc(cc1S(=O)(=O)Nc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2sccn2)
cc1
InChI:   InChI=1/C22H17ClN4O5S3/c23-19-11-6-15(14-20(19)35(31,32)26-17-4-2-1-3-5-17)21(28)25-16-7-9-18(10-8-16)34(29,30)27-22-24-12-13-33-22/h1-14,26H,(H,24,27)(H,25,28)

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Potential Energy
Epot(MMFF94)=75.7631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 549.052 g/mol  logS: -6.88421  SlogP: 4.6504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072541  Sterimol/B1: 2.56267  Sterimol/B2: 3.01872  Sterimol/B3: 6.29486
  Sterimol/B4: 8.12699  Sterimol/L: 19.4111 
 
 Surface and Volume Properties
  Accessible surface: 747.109  Positive charged surface: 349.245  Negative charged surface: 397.864  Volume: 437.125
  Hydrophobic surface: 523.484  Hydrophilic surface: 223.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.