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FDA-ZINC03830449

 MMsINC code: MMs01726304
Type: Ionized
Formula: C16H16N3O7S2-
SMILES:   s1cccc1CC(=O)NC1(OC)C2SCC(COC(=O)N)=C(N2C1=O)C(=O)[O-]
InChI:   InChI=1/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/p-1/t14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.45 g/mol  logS: -4.02725  SlogP: -1.23613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12453  Sterimol/B1: 2.13881  Sterimol/B2: 2.47919  Sterimol/B3: 5.89005
  Sterimol/B4: 10.7554  Sterimol/L: 15.3431 
 
 Surface and Volume Properties
  Accessible surface: 638.228  Positive charged surface: 337.147  Negative charged surface: 285.419  Volume: 348.125
  Hydrophobic surface: 342.363  Hydrophilic surface: 295.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01726303
FDA-ZINC03830449