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ENAMINE-ZINC03314306

 MMsINC code: MMs01365930
Type: Neutral
Formula: C30H31NO5S2
SMILES:   S(Cc1c2c(oc1C(Oc1ccc(N(S(=O)(=O)c3ccc(cc3)C)C)cc1)=O)cccc2)C
1CCCCC1
InChI:   InChI=1/C30H31NO5S2/c1-21-12-18-25(19-13-21)38(33,34)31(2)22-14-16-23(17-15-22)35-30(32)29-27(20-37-24-8-4-3-5-9-24)26-10-6-7-11-28(26)36-29/h6-7,10-19,24H,3-5,8-9,20H2,1-2H3

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Potential Energy
Epot(MMFF94)=114.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 549.712 g/mol  logS: -9.74511  SlogP: 7.61782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792047  Sterimol/B1: 2.16175  Sterimol/B2: 4.71839  Sterimol/B3: 6.45622
  Sterimol/B4: 9.01122  Sterimol/L: 19.7843 
 
 Surface and Volume Properties
  Accessible surface: 862.618  Positive charged surface: 536.98  Negative charged surface: 321.534  Volume: 513.5
  Hydrophobic surface: 755.289  Hydrophilic surface: 107.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.