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PUBCHEM-ZINC01141413

 MMsINC code: MMs02777995
Type: Neutral
Formula: C26H29N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NC(C)c1ccccc1)c1ccccc1CC)C
InChI:   InChI=1/C26H29N3O4S/c1-4-20-12-8-11-17-24(20)29(34(3,32)33)18-25(30)28-23-16-10-9-15-22(23)26(31)27-19(2)21-13-6-5-7-14-21/h5-17,19H,4,18H2,1-3H3,(H,27,31)(H,28,30)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.601 g/mol  logS: -6.2118  SlogP: 4.24017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112061  Sterimol/B1: 2.37191  Sterimol/B2: 3.42519  Sterimol/B3: 6.6072
  Sterimol/B4: 9.93855  Sterimol/L: 18.3948 
 
 Surface and Volume Properties
  Accessible surface: 770.184  Positive charged surface: 435.441  Negative charged surface: 334.744  Volume: 454.625
  Hydrophobic surface: 635.448  Hydrophilic surface: 134.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.