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IFLAB-ZINC04061005

 MMsINC code: MMs02010388
Type: Neutral
Formula: C21H23N3O3S
SMILES:   S(CC(=O)N)c1c2c(n(c1)CCNC(=O)c1ccc(OCC)cc1)cccc2
InChI:   InChI=1/C21H23N3O3S/c1-2-27-16-9-7-15(8-10-16)21(26)23-11-12-24-13-19(28-14-20(22)25)17-5-3-4-6-18(17)24/h3-10,13H,2,11-12,14H2,1H3,(H2,22,25)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -5.18681  SlogP: 3.3138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419457  Sterimol/B1: 2.51938  Sterimol/B2: 5.63843  Sterimol/B3: 5.79844
  Sterimol/B4: 7.57253  Sterimol/L: 21.0121 
 
 Surface and Volume Properties
  Accessible surface: 715.56  Positive charged surface: 435.672  Negative charged surface: 274.459  Volume: 380.5
  Hydrophobic surface: 488.141  Hydrophilic surface: 227.419
 
 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.