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ENAMINE-ZINC02623942

MMsINC code: MMs01257305

Type: Ionized
Formula: C17H20N3O5S2-
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1
InChI:   InChI=1/C17H21N3O5S2/c1-20(2)27(24,25)16-9-5-14(6-10-16)17(21)19-12-11-13-3-7-15(8-4-13)26(18,22)23/h3-10H,11-12H2,1-2H3,(H3,18,19,21,22,23)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=42.0176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.495 g/mol  logS: -3.52494  SlogP: 0.88097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400886  Sterimol/B1: 2.34107  Sterimol/B2: 2.4483  Sterimol/B3: 5.03258
  Sterimol/B4: 5.53257  Sterimol/L: 20.3284 
 
 Surface and Volume Properties
  Accessible surface: 651.019  Positive charged surface: 358.652  Negative charged surface: 292.367  Volume: 356.625
  Hydrophobic surface: 435.247  Hydrophilic surface: 215.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 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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MMs01257304
ENAMINE-ZINC02623942