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PUBCHEM-ZINC02903955

 MMsINC code: MMs02956803
Type: Neutral
Formula: C24H19ClN2O4S
SMILES:   Clc1ccc(cc1)-c1oc(cc1)\C=C/1\S\C(=N\c2ccc(cc2)C(OCC)=O)\N(C)
C\1=O
InChI:   InChI=1/C24H19ClN2O4S/c1-3-30-23(29)16-6-10-18(11-7-16)26-24-27(2)22(28)21(32-24)14-19-12-13-20(31-19)15-4-8-17(25)9-5-15/h4-14H,3H2,1-2H3/b21-14-,26-24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.945 g/mol  logS: -8.49328  SlogP: 6.0105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311455  Sterimol/B1: 2.29424  Sterimol/B2: 5.4571  Sterimol/B3: 5.86003
  Sterimol/B4: 6.50664  Sterimol/L: 22.6595 
 
 Surface and Volume Properties
  Accessible surface: 744.443  Positive charged surface: 393.902  Negative charged surface: 350.541  Volume: 415.75
  Hydrophobic surface: 596.792  Hydrophilic surface: 147.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.