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IFLAB-ZINC05145038

 MMsINC code: MMs02071288
Type: Neutral
Formula: C18H17N3O6S
SMILES:   s1c(C)c(C)c(C(=O)NC(OC)=O)c1NC(=O)\C=C\c1cc([N+](=O)[O-])ccc
1
InChI:   InChI=1/C18H17N3O6S/c1-10-11(2)28-17(15(10)16(23)20-18(24)27-3)19-14(22)8-7-12-5-4-6-13(9-12)21(25)26/h4-9H,1-3H3,(H,19,22)(H,20,23,24)/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.415 g/mol  logS: -5.70005  SlogP: 3.42124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178264  Sterimol/B1: 3.21615  Sterimol/B2: 3.36297  Sterimol/B3: 5.12459
  Sterimol/B4: 8.62829  Sterimol/L: 18.4307 
 
 Surface and Volume Properties
  Accessible surface: 671.018  Positive charged surface: 344.326  Negative charged surface: 326.692  Volume: 348
  Hydrophobic surface: 463.523  Hydrophilic surface: 207.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.