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AURORAFEINCHEMIE-ZINC06664258

 MMsINC code: MMs00477310
Type: Neutral
Formula: C20H23N3O3S2
SMILES:   S(=O)(=O)(Cc1cc(ccc1)C(=O)NC(CCSC)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C20H23N3O3S2/c1-27-11-10-18(19-21-16-8-3-4-9-17(16)22-19)23-20(24)15-7-5-6-14(12-15)13-28(2,25)26/h3-9,12,18H,10-11,13H2,1-2H3,(H,21,22)(H,23,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.554 g/mol  logS: -4.82881  SlogP: 3.6936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335905  Sterimol/B1: 2.39436  Sterimol/B2: 2.65008  Sterimol/B3: 4.00892
  Sterimol/B4: 10.1394  Sterimol/L: 20.0187 
 
 Surface and Volume Properties
  Accessible surface: 696.742  Positive charged surface: 383.772  Negative charged surface: 312.97  Volume: 380.25
  Hydrophobic surface: 544.036  Hydrophilic surface: 152.706
 
 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: no related molecules available.