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IFLAB-ZINC03866376

 MMsINC code: MMs02005920
Type: Neutral
Formula: C20H22N2O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C20H22N2O5S/c23-19(21-18(20(24)25)14-15-6-2-1-3-7-15)16-8-10-17(11-9-16)28(26,27)22-12-4-5-13-22/h1-3,6-11,18H,4-5,12-14H2,(H,21,23)(H,24,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.471 g/mol  logS: -3.82216  SlogP: 1.89677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781675  Sterimol/B1: 2.51485  Sterimol/B2: 3.70475  Sterimol/B3: 4.3688
  Sterimol/B4: 9.20284  Sterimol/L: 17.2796 
 
 Surface and Volume Properties
  Accessible surface: 654.187  Positive charged surface: 377.975  Negative charged surface: 276.212  Volume: 364
  Hydrophobic surface: 480.146  Hydrophilic surface: 174.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02005921
IFLAB-ZINC03866376