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IBS-ZINC06660364

 MMsINC code: MMs01960739
Type: Neutral
Formula: C19H18N2O4S2
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(CC(=O)NC(Cc2ccccc2)CO)C1=O
InChI:   InChI=1/C19H18N2O4S2/c22-12-14(9-13-5-2-1-3-6-13)20-17(23)11-21-18(24)16(27-19(21)25)10-15-7-4-8-26-15/h1-8,10,14,22H,9,11-12H2,(H,20,23)/b16-10-/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.495 g/mol  logS: -4.59074  SlogP: 2.50417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710103  Sterimol/B1: 2.54115  Sterimol/B2: 3.5382  Sterimol/B3: 4.01052
  Sterimol/B4: 9.19601  Sterimol/L: 16.7369 
 
 Surface and Volume Properties
  Accessible surface: 650.959  Positive charged surface: 342.764  Negative charged surface: 308.195  Volume: 354.5
  Hydrophobic surface: 471.595  Hydrophilic surface: 179.364
 
 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.