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CHEMDIV-ZINC03897700

 MMsINC code: MMs00918095
Type: Neutral
Formula: C14H15N3O4S
SMILES:   s1c([N+](=O)[O-])cnc1NC(=O)c1ccc(OCCCC)cc1
InChI:   InChI=1/C14H15N3O4S/c1-2-3-8-21-11-6-4-10(5-7-11)13(18)16-14-15-9-12(22-14)17(19)20/h4-7,9H,2-3,8H2,1H3,(H,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.357 g/mol  logS: -5.02231  SlogP: 3.4825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00645722  Sterimol/B1: 2.37502  Sterimol/B2: 2.37539  Sterimol/B3: 3.63389
  Sterimol/B4: 5.55992  Sterimol/L: 20.6589 
 
 Surface and Volume Properties
  Accessible surface: 565.793  Positive charged surface: 311.902  Negative charged surface: 253.891  Volume: 282.625
  Hydrophobic surface: 391.729  Hydrophilic surface: 174.064
 
 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.