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NCID-ZINC05699488

 MMsINC code: MMs02486240
Type: Neutral
Formula: C17H26N2O5S3
SMILES:   S(CCC(NS(=O)(=O)Cc1ccccc1)C(=O)NC(CCSC)C(O)=O)C
InChI:   InChI=1/C17H26N2O5S3/c1-25-10-8-14(16(20)18-15(17(21)22)9-11-26-2)19-27(23,24)12-13-6-4-3-5-7-13/h3-7,14-15,19H,8-12H2,1-2H3,(H,18,20)(H,21,22)/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.602 g/mol  logS: -3.72261  SlogP: 1.8166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611419  Sterimol/B1: 2.46923  Sterimol/B2: 2.65428  Sterimol/B3: 5.36591
  Sterimol/B4: 12.082  Sterimol/L: 18.8196 
 
 Surface and Volume Properties
  Accessible surface: 718.171  Positive charged surface: 393.916  Negative charged surface: 324.255  Volume: 389.875
  Hydrophobic surface: 462.531  Hydrophilic surface: 255.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02486241
NCID-ZINC05699488