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ASINEX-ZINC00892963

 MMsINC code: MMs00210444
Type: Neutral
Formula: C27H30N2O5S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)NCCc1cc(OC)c(OC)cc1)cccc2)c1ccc(cc1
)C
InChI:   InChI=1/C27H30N2O5S/c1-19-8-11-23(12-9-19)35(31,32)29-18-22-7-5-4-6-21(22)17-24(29)27(30)28-15-14-20-10-13-25(33-2)26(16-20)34-3/h4-13,16,24H,14-15,17-18H2,1-3H3,(H,28,30)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.612 g/mol  logS: -5.82683  SlogP: 3.75306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108497  Sterimol/B1: 2.46385  Sterimol/B2: 2.69426  Sterimol/B3: 6.49699
  Sterimol/B4: 9.93584  Sterimol/L: 20.316 
 
 Surface and Volume Properties
  Accessible surface: 797.106  Positive charged surface: 541.245  Negative charged surface: 255.862  Volume: 464.375
  Hydrophobic surface: 708.852  Hydrophilic surface: 88.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.