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PUBCHEM-ZINC05764987

 MMsINC code: MMs03378513
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9189 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: 0.0856635  Sterimol/B1: 2.5165  Sterimol/B2: 3.9227  Sterimol/B3: 4.76318
  Sterimol/B4: 7.13081  Sterimol/L: 16.5732 
 
 Surface and Volume Properties
  Accessible surface: 586.01  Positive charged surface: 226.639  Negative charged surface: 322.678  Volume: 342.75
  Hydrophobic surface: 359.547  Hydrophilic surface: 226.463
 
 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:


MMs03378512
PUBCHEM-ZINC05764987