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PUBCHEM-ZINC03215552

 MMsINC code: MMs03008216
Type: Neutral
Formula: C26H31N3O5S2
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(-n2c(C)c(cc2C)C(=O)NS(=O)(=O)c2ccc(c
c2)C)c(cc1)C
InChI:   InChI=1/C26H31N3O5S2/c1-18-8-11-22(12-9-18)35(31,32)27-26(30)24-16-20(3)29(21(24)4)25-17-23(13-10-19(25)2)36(33,34)28-14-6-5-7-15-28/h8-13,16-17H,5-7,14-15H2,1-4H3,(H,27,30)

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Potential Energy
Epot(MMFF94)=57.4331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 529.682 g/mol  logS: -5.66793  SlogP: 4.00428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883054  Sterimol/B1: 1.97182  Sterimol/B2: 4.28884  Sterimol/B3: 4.39908
  Sterimol/B4: 11.1083  Sterimol/L: 17.247 
 
 Surface and Volume Properties
  Accessible surface: 803.694  Positive charged surface: 466.711  Negative charged surface: 336.983  Volume: 483.875
  Hydrophobic surface: 657.648  Hydrophilic surface: 146.046
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.