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NIH-ZINC02938614

 MMsINC code: MMs02525021
Type: Neutral
Formula: C21H26N2O6S
SMILES:   S(=O)(=O)(NC(CC(=O)N1CCC2(OCCO2)CC1)c1occc1)c1ccc(cc1)C
InChI:   InChI=1/C21H26N2O6S/c1-16-4-6-17(7-5-16)30(25,26)22-18(19-3-2-12-27-19)15-20(24)23-10-8-21(9-11-23)28-13-14-29-21/h2-7,12,18,22H,8-11,13-15H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.513 g/mol  logS: -4.20721  SlogP: 2.45872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120051  Sterimol/B1: 2.21597  Sterimol/B2: 2.6889  Sterimol/B3: 5.76261
  Sterimol/B4: 12.4132  Sterimol/L: 15.3711 
 
 Surface and Volume Properties
  Accessible surface: 678.652  Positive charged surface: 450.367  Negative charged surface: 228.285  Volume: 391.375
  Hydrophobic surface: 578.732  Hydrophilic surface: 99.92
 
 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.