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NIH-ZINC04101607

 MMsINC code: MMs02531445
Type: Neutral
Formula: C23H35N3O6S
SMILES:   S(=O)(=O)(NCC1CCC(CC1)C(=O)NC1CCN(CC1)C(OCC)=O)c1ccc(OC)cc1
InChI:   InChI=1/C23H35N3O6S/c1-3-32-23(28)26-14-12-19(13-15-26)25-22(27)18-6-4-17(5-7-18)16-24-33(29,30)21-10-8-20(31-2)9-11-21/h8-11,17-19,24H,3-7,12-16H2,1-2H3,(H,25,27)/t17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.614 g/mol  logS: -3.25753  SlogP: 2.517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662418  Sterimol/B1: 3.73626  Sterimol/B2: 3.77279  Sterimol/B3: 6.07592
  Sterimol/B4: 7.51967  Sterimol/L: 23.4653 
 
 Surface and Volume Properties
  Accessible surface: 802.724  Positive charged surface: 581.969  Negative charged surface: 220.754  Volume: 449
  Hydrophobic surface: 634.159  Hydrophilic surface: 168.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.