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IBS-ZINC03882900

 MMsINC code: MMs01872004
Type: Neutral
Formula: C25H33N3O5S2
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(CCSC)C(=O)Nc1ccc(OC)cc1)c1ccc(cc
1)C
InChI:   InChI=1/C25H33N3O5S2/c1-18-4-10-22(11-5-18)35(31,32)28-15-12-19(13-16-28)24(29)27-23(14-17-34-3)25(30)26-20-6-8-21(33-2)9-7-20/h4-11,19,23H,12-17H2,1-3H3,(H,26,30)(H,27,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.687 g/mol  logS: -5.49425  SlogP: 3.28092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10565  Sterimol/B1: 2.30455  Sterimol/B2: 2.33248  Sterimol/B3: 8.25193
  Sterimol/B4: 12.3399  Sterimol/L: 20.1309 
 
 Surface and Volume Properties
  Accessible surface: 833.475  Positive charged surface: 523.247  Negative charged surface: 310.228  Volume: 482
  Hydrophobic surface: 670.187  Hydrophilic surface: 163.288
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.