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CHEMBRIDGE-ZINC04698613

 MMsINC code: MMs00777622
Type: Neutral
Formula: C21H24N2O4S
SMILES:   S(CCC(NC(=O)c1ccccc1)C(OCC(=O)NCc1ccccc1)=O)C
InChI:   InChI=1/C21H24N2O4S/c1-28-13-12-18(23-20(25)17-10-6-3-7-11-17)21(26)27-15-19(24)22-14-16-8-4-2-5-9-16/h2-11,18H,12-15H2,1H3,(H,22,24)(H,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.499 g/mol  logS: -5.0733  SlogP: 2.6641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031541  Sterimol/B1: 2.41444  Sterimol/B2: 3.35952  Sterimol/B3: 4.0827
  Sterimol/B4: 10.0909  Sterimol/L: 21.4176 
 
 Surface and Volume Properties
  Accessible surface: 736.075  Positive charged surface: 428.338  Negative charged surface: 307.737  Volume: 384.5
  Hydrophobic surface: 582.345  Hydrophilic surface: 153.73
 
 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.