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IFLAB-ZINC04305668

 MMsINC code: MMs02038545
Type: Neutral
Formula: C20H25N3O4S
SMILES:   s1cccc1C(N1CCc2c1cccc2)CNC(=O)C(=O)NCC(OC)OC
InChI:   InChI=1/C20H25N3O4S/c1-26-18(27-2)13-22-20(25)19(24)21-12-16(17-8-5-11-28-17)23-10-9-14-6-3-4-7-15(14)23/h3-8,11,16,18H,9-10,12-13H2,1-2H3,(H,21,24)(H,22,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.503 g/mol  logS: -3.58188  SlogP: 1.79867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521005  Sterimol/B1: 2.93335  Sterimol/B2: 4.42606  Sterimol/B3: 5.77592
  Sterimol/B4: 7.75045  Sterimol/L: 16.8265 
 
 Surface and Volume Properties
  Accessible surface: 681.727  Positive charged surface: 467.104  Negative charged surface: 214.623  Volume: 378.75
  Hydrophobic surface: 584.338  Hydrophilic surface: 97.389
 
 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.