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PUBCHEM-ZINC03007215

 MMsINC code: MMs02978921
Type: Neutral
Formula: C28H32N4O3S3
SMILES:   s1c2c(nc1-c1c3CCN(Cc3sc1NC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1)C(C
)C)cccc2
InChI:   InChI=1/C28H32N4O3S3/c1-5-32(6-2)38(34,35)20-13-11-19(12-14-20)26(33)30-28-25(27-29-22-9-7-8-10-23(22)36-27)21-15-16-31(18(3)4)17-24(21)37-28/h7-14,18H,5-6,15-17H2,1-4H3,(H,30,33)

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Potential Energy
Epot(MMFF94)=120.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 568.787 g/mol  logS: -8.12129  SlogP: 6.34047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336085  Sterimol/B1: 2.19054  Sterimol/B2: 5.58516  Sterimol/B3: 5.64558
  Sterimol/B4: 8.38759  Sterimol/L: 21.5877 
 
 Surface and Volume Properties
  Accessible surface: 834.303  Positive charged surface: 488.641  Negative charged surface: 345.662  Volume: 517.5
  Hydrophobic surface: 644.273  Hydrophilic surface: 190.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02978922
PUBCHEM-ZINC03007215