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NCID-ZINC04805204

 MMsINC code: MMs02409036
Type: Neutral
Formula: C20H25N2O9S+
SMILES:   S=C(N)c1ccc[n+](c1)C1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O
)C
InChI:   InChI=1/C20H24N2O9S/c1-10(23)27-9-15-16(28-11(2)24)17(29-12(3)25)18(30-13(4)26)20(31-15)22-7-5-6-14(8-22)19(21)32/h5-8,15-18,20H,9H2,1-4H3,(H-,21,32)/p+1/t15-,16-,17+,18+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.491 g/mol  logS: -3.1362  SlogP: -0.0406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171265  Sterimol/B1: 2.1914  Sterimol/B2: 5.15765  Sterimol/B3: 5.16912
  Sterimol/B4: 12.7391  Sterimol/L: 16.6072 
 
 Surface and Volume Properties
  Accessible surface: 734.525  Positive charged surface: 446.331  Negative charged surface: 288.195  Volume: 410.875
  Hydrophobic surface: 464.694  Hydrophilic surface: 269.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.