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IFLAB-ZINC03866377

 MMsINC code: MMs02005922
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8966 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: 0.0817499  Sterimol/B1: 2.45761  Sterimol/B2: 3.44239  Sterimol/B3: 4.25643
  Sterimol/B4: 8.91824  Sterimol/L: 15.8461 
 
 Surface and Volume Properties
  Accessible surface: 654.354  Positive charged surface: 378.599  Negative charged surface: 275.755  Volume: 365
  Hydrophobic surface: 479.491  Hydrophilic surface: 174.863
 
 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


MMs02005923
IFLAB-ZINC03866377