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PUBCHEM-ZINC00819634

 MMsINC code: MMs02738699
Type: Neutral
Formula: C17H25N3O5S
SMILES:   S1(=O)(=O)NC(CC(N1C)C(=O)NCC1OCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C17H25N3O5S/c1-20-16(17(21)18-11-14-4-3-9-25-14)10-15(19-26(20,22)23)12-5-7-13(24-2)8-6-12/h5-8,14-16,19H,3-4,9-11H2,1-2H3,(H,18,21)/t14-,15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.469 g/mol  logS: -2.20835  SlogP: 0.6655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705584  Sterimol/B1: 2.58008  Sterimol/B2: 2.80239  Sterimol/B3: 4.88505
  Sterimol/B4: 8.01717  Sterimol/L: 18.6565 
 
 Surface and Volume Properties
  Accessible surface: 645.54  Positive charged surface: 463.614  Negative charged surface: 181.926  Volume: 345
  Hydrophobic surface: 510.673  Hydrophilic surface: 134.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.