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PUBCHEM-ZINC03298391

 MMsINC code: MMs03011295
Type: Neutral
Formula: C29H29N3O6S
SMILES:   S(=O)(=O)(NCC(=O)NCC(OCC(=O)c1c2c(n(C)c1-c1ccccc1)cccc2)=O)c
1cc(C)c(cc1)C
InChI:   InChI=1/C29H29N3O6S/c1-19-13-14-22(15-20(19)2)39(36,37)31-16-26(34)30-17-27(35)38-18-25(33)28-23-11-7-8-12-24(23)32(3)29(28)21-9-5-4-6-10-21/h4-15,31H,16-18H2,1-3H3,(H,30,34)

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Potential Energy
Epot(MMFF94)=124.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 547.632 g/mol  logS: -7.42978  SlogP: 3.64194  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0275695  Sterimol/B1: 2.51134  Sterimol/B2: 5.23802  Sterimol/B3: 6.59151
  Sterimol/B4: 8.13295  Sterimol/L: 22.6525 
 
 Surface and Volume Properties
  Accessible surface: 877.137  Positive charged surface: 502.237  Negative charged surface: 369.735  Volume: 499.5
  Hydrophobic surface: 672.405  Hydrophilic surface: 204.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.