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PUBCHEM-ZINC02564006

 MMsINC code: MMs02901656
Type: Neutral
Formula: C16H19N3O5S
SMILES:   S1CC2NC(=O)NC2C1CCCCC(Oc1ccc([N+](=O)[O-])cc1)=O
InChI:   InChI=1/C16H19N3O5S/c20-14(24-11-7-5-10(6-8-11)19(22)23)4-2-1-3-13-15-12(9-25-13)17-16(21)18-15/h5-8,12-13,15H,1-4,9H2,(H2,17,18,21)/t12-,13-,15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.41 g/mol  logS: -4.31185  SlogP: 2.226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357997  Sterimol/B1: 2.85071  Sterimol/B2: 3.99007  Sterimol/B3: 4.26267
  Sterimol/B4: 4.98447  Sterimol/L: 19.6015 
 
 Surface and Volume Properties
  Accessible surface: 612.968  Positive charged surface: 359.907  Negative charged surface: 253.061  Volume: 316.75
  Hydrophobic surface: 364.661  Hydrophilic surface: 248.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.