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IBS-ZINC06661055

 MMsINC code: MMs01961489
Type: Neutral
Formula: C21H20N2O3S2
SMILES:   S1\C(=C\c2ccccc2)\C(=O)N(C(C(=O)NCCc2ccc(O)cc2)C)C1=S
InChI:   InChI=1/C21H20N2O3S2/c1-14(19(25)22-12-11-15-7-9-17(24)10-8-15)23-20(26)18(28-21(23)27)13-16-5-3-2-4-6-16/h2-10,13-14,24H,11-12H2,1H3,(H,22,25)/b18-13-/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.534 g/mol  logS: -6.20515  SlogP: 3.34077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521332  Sterimol/B1: 2.14232  Sterimol/B2: 4.07872  Sterimol/B3: 4.67152
  Sterimol/B4: 7.36021  Sterimol/L: 21.6108 
 
 Surface and Volume Properties
  Accessible surface: 685.759  Positive charged surface: 359.666  Negative charged surface: 326.093  Volume: 378.375
  Hydrophobic surface: 470.028  Hydrophilic surface: 215.731
 
 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.