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AURORAFEINCHEMIE-ZINC05348616

 MMsINC code: MMs00474603
Type: Neutral
Formula: C20H20N2O4S2
SMILES:   S1\C(=C/c2occc2)\C(=O)N(CCC(=O)NC(Cc2ccccc2)CO)C1=S
InChI:   InChI=1/C20H20N2O4S2/c23-13-15(11-14-5-2-1-3-6-14)21-18(24)8-9-22-19(25)17(28-20(22)27)12-16-7-4-10-26-16/h1-7,10,12,15,23H,8-9,11,13H2,(H,21,24)/b17-12+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.522 g/mol  logS: -5.67084  SlogP: 2.59067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526296  Sterimol/B1: 3.14073  Sterimol/B2: 3.67205  Sterimol/B3: 4.15238
  Sterimol/B4: 8.36698  Sterimol/L: 17.9801 
 
 Surface and Volume Properties
  Accessible surface: 685.856  Positive charged surface: 363.719  Negative charged surface: 322.137  Volume: 377.25
  Hydrophobic surface: 481.45  Hydrophilic surface: 204.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.