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ENAMINE-ZINC03222039

 MMsINC code: MMs01314014
Type: Neutral
Formula: C20H21N3O5S3
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(CCSC)C(OCC(=O)c1ccc(cc1)C)=O
InChI:   InChI=1/C20H21N3O5S3/c1-13-6-8-14(9-7-13)17(24)12-28-20(25)16(10-11-29-2)23-31(26,27)18-5-3-4-15-19(18)22-30-21-15/h3-9,16,23H,10-12H2,1-2H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=73.2032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.602 g/mol  logS: -5.9076  SlogP: 2.82582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665644  Sterimol/B1: 4.36349  Sterimol/B2: 4.5564  Sterimol/B3: 4.58211
  Sterimol/B4: 6.47413  Sterimol/L: 20.1339 
 
 Surface and Volume Properties
  Accessible surface: 706.322  Positive charged surface: 378.488  Negative charged surface: 327.834  Volume: 409.875
  Hydrophobic surface: 453.212  Hydrophilic surface: 253.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.