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PUBCHEM-ZINC05764985

 MMsINC code: MMs03378509
Type: Ionized
Formula: C17H16N3O5S2-
SMILES:   S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)c1c(noc1C)-c1sccc1
InChI:   InChI=1/C17H17N3O5S2/c1-7-9(10(19-25-7)8-5-4-6-26-8)13(21)18-11-14(22)20-12(16(23)24)17(2,3)27-15(11)20/h4-6,11-12,15H,1-3H3,(H,18,21)(H,23,24)/p-1/t11-,12+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.463 g/mol  logS: -4.65606  SlogP: 0.62212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624995  Sterimol/B1: 2.36522  Sterimol/B2: 3.67273  Sterimol/B3: 4.30728
  Sterimol/B4: 8.87192  Sterimol/L: 16.4872 
 
 Surface and Volume Properties
  Accessible surface: 618.23  Positive charged surface: 251.245  Negative charged surface: 340.473  Volume: 343.125
  Hydrophobic surface: 385.973  Hydrophilic surface: 232.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03378508
PUBCHEM-ZINC05764985