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PUBCHEM-ZINC00819684

 MMsINC code: MMs02738742
Type: Neutral
Formula: C17H21N3O5S
SMILES:   S1(=O)(=O)NC(CC(N1C)C(=O)Nc1ccc(cc1)C(O)C)c1occc1
InChI:   InChI=1/C17H21N3O5S/c1-11(21)12-5-7-13(8-6-12)18-17(22)15-10-14(16-4-3-9-25-16)19-26(23,24)20(15)2/h3-9,11,14-15,19,21H,10H2,1-2H3,(H,18,22)/t11-,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.437 g/mol  logS: -3.13661  SlogP: 1.7422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802989  Sterimol/B1: 2.98366  Sterimol/B2: 4.72868  Sterimol/B3: 4.77709
  Sterimol/B4: 5.924  Sterimol/L: 16.025 
 
 Surface and Volume Properties
  Accessible surface: 607.922  Positive charged surface: 381.355  Negative charged surface: 226.567  Volume: 332.125
  Hydrophobic surface: 432.271  Hydrophilic surface: 175.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.