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ASINEX-ZINC05008420

 MMsINC code: MMs00435481
Type: Neutral
Formula: C16H24N2O6S
SMILES:   S(=O)(=O)(NC(C(=O)NCC1OCCC1)C)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C16H24N2O6S/c1-11(16(19)17-10-12-5-4-8-24-12)18-25(20,21)13-6-7-14(22-2)15(9-13)23-3/h6-7,9,11-12,18H,4-5,8,10H2,1-3H3,(H,17,19)/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.442 g/mol  logS: -2.51842  SlogP: 0.6658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182023  Sterimol/B1: 2.20318  Sterimol/B2: 4.62916  Sterimol/B3: 4.9065
  Sterimol/B4: 9.46166  Sterimol/L: 15.0416 
 
 Surface and Volume Properties
  Accessible surface: 637.538  Positive charged surface: 464.445  Negative charged surface: 173.094  Volume: 333.375
  Hydrophobic surface: 480.986  Hydrophilic surface: 156.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.