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CHEMDIV-ZINC02913877

 MMsINC code: MMs00889840
Type: Neutral
Formula: C27H21ClN2O4S2
SMILES:   Clc1cc2c(sc(S(=O)(=O)N3CCc4c(cccc4)C3CN3C(=O)c4c(cccc4)C3=O)
c2C)cc1
InChI:   InChI=1/C27H21ClN2O4S2/c1-16-22-14-18(28)10-11-24(22)35-27(16)36(33,34)30-13-12-17-6-2-3-7-19(17)23(30)15-29-25(31)20-8-4-5-9-21(20)26(29)32/h2-11,14,23H,12-13,15H2,1H3/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=104.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 537.06 g/mol  logS: -8.30085  SlogP: 5.54289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124428  Sterimol/B1: 1.97552  Sterimol/B2: 5.60315  Sterimol/B3: 7.15237
  Sterimol/B4: 7.67731  Sterimol/L: 17.1419 
 
 Surface and Volume Properties
  Accessible surface: 723.358  Positive charged surface: 341.085  Negative charged surface: 378.308  Volume: 460.75
  Hydrophobic surface: 622.715  Hydrophilic surface: 100.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.