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NIH-ZINC04388559

 MMsINC code: MMs02535026
Type: Neutral
Formula: C25H29N3O6S
SMILES:   S(=O)(=O)(NCC(=O)N(C(CC)C(=O)NCc1occc1)c1ccccc1OC)c1ccc(cc1)
C
InChI:   InChI=1/C25H29N3O6S/c1-4-21(25(30)26-16-19-8-7-15-34-19)28(22-9-5-6-10-23(22)33-3)24(29)17-27-35(31,32)20-13-11-18(2)12-14-20/h5-15,21,27H,4,16-17H2,1-3H3,(H,26,30)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.588 g/mol  logS: -5.85862  SlogP: 3.26952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12309  Sterimol/B1: 2.15058  Sterimol/B2: 3.73824  Sterimol/B3: 7.30294
  Sterimol/B4: 8.15154  Sterimol/L: 21.3587 
 
 Surface and Volume Properties
  Accessible surface: 792.389  Positive charged surface: 469.638  Negative charged surface: 322.751  Volume: 462.875
  Hydrophobic surface: 636.303  Hydrophilic surface: 156.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.