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NCID-ZINC05432629

 MMsINC code: MMs02461466
Type: Neutral
Formula: C21H24N2O4S
SMILES:   S(Cc1ccccc1)CC(NC(=O)CCNC(=O)c1ccccc1)C(OC)=O
InChI:   InChI=1/C21H24N2O4S/c1-27-21(26)18(15-28-14-16-8-4-2-5-9-16)23-19(24)12-13-22-20(25)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3,(H,22,25)(H,23,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.499 g/mol  logS: -4.75345  SlogP: 2.6641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475406  Sterimol/B1: 2.08469  Sterimol/B2: 3.47774  Sterimol/B3: 4.01448
  Sterimol/B4: 13.1931  Sterimol/L: 19.0837 
 
 Surface and Volume Properties
  Accessible surface: 735.706  Positive charged surface: 472.662  Negative charged surface: 263.044  Volume: 387
  Hydrophobic surface: 596.909  Hydrophilic surface: 138.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.