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OTAVA-ZINC05332817

 MMsINC code: MMs02592103
Type: Neutral
Formula: C21H26N2O4S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)CNc1ccccc1OCC
InChI:   InChI=1/C21H26N2O4S/c1-3-26-16-11-7-6-10-15(16)22-13-18(24)23-20-19(21(25)27-4-2)14-9-5-8-12-17(14)28-20/h6-7,10-11,22H,3-5,8-9,12-13H2,1-2H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -5.31812  SlogP: 4.25284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257647  Sterimol/B1: 2.27785  Sterimol/B2: 2.87075  Sterimol/B3: 4.10518
  Sterimol/B4: 10.2932  Sterimol/L: 17.8342 
 
 Surface and Volume Properties
  Accessible surface: 723.146  Positive charged surface: 498.871  Negative charged surface: 224.275  Volume: 384.375
  Hydrophobic surface: 592.794  Hydrophilic surface: 130.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.