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PUBCHEM-ZINC01988383

 MMsINC code: MMs02837980
Type: Neutral
Formula: C27H26ClN5O6S
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3nc(cc(n3)C)C)cc2)C(=O)N(C1=O)c1cc(
ccc1)C(OCCCC)=O
InChI:   InChI=1/C27H26ClN5O6S/c1-4-5-13-39-26(36)18-7-6-8-20(15-18)33-24(34)22(28)23(25(33)35)31-19-9-11-21(12-10-19)40(37,38)32-27-29-16(2)14-17(3)30-27/h6-12,14-15,31H,4-5,13H2,1-3H3,(H,29,30,32)

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Potential Energy
Epot(MMFF94)=76.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 584.053 g/mol  logS: -8.22928  SlogP: 4.39574  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0516612  Sterimol/B1: 4.15154  Sterimol/B2: 4.84042  Sterimol/B3: 7.00091
  Sterimol/B4: 7.72082  Sterimol/L: 23.902 
 
 Surface and Volume Properties
  Accessible surface: 877.288  Positive charged surface: 484.664  Negative charged surface: 392.623  Volume: 507.125
  Hydrophobic surface: 633.801  Hydrophilic surface: 243.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.