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PUBCHEM-ZINC02727061

 MMsINC code: MMs02912486
Type: Neutral
Formula: C18H22N4O5S
SMILES:   s1c2c(CCCC2)c(C(OC(C)C)=O)c1NC(=O)c1n(nc(C)c1[N+](=O)[O-])C
InChI:   InChI=1/C18H22N4O5S/c1-9(2)27-18(24)13-11-7-5-6-8-12(11)28-17(13)19-16(23)15-14(22(25)26)10(3)20-21(15)4/h9H,5-8H2,1-4H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.463 g/mol  logS: -5.03143  SlogP: 3.75366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125343  Sterimol/B1: 3.90102  Sterimol/B2: 5.52293  Sterimol/B3: 5.67118
  Sterimol/B4: 6.60851  Sterimol/L: 16.2905 
 
 Surface and Volume Properties
  Accessible surface: 662.94  Positive charged surface: 404.565  Negative charged surface: 258.375  Volume: 363
  Hydrophobic surface: 482.15  Hydrophilic surface: 180.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.