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ENAMINE-ZINC03218168

 MMsINC code: MMs01311620
Type: Neutral
Formula: C16H17N3O5S
SMILES:   s1c2c(cc1C(=O)N1CCN(CC1)C(OCC)=O)cc([N+](=O)[O-])cc2
InChI:   InChI=1/C16H17N3O5S/c1-2-24-16(21)18-7-5-17(6-8-18)15(20)14-10-11-9-12(19(22)23)3-4-13(11)25-14/h3-4,9-10H,2,5-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.394 g/mol  logS: -4.48805  SlogP: 2.7238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433452  Sterimol/B1: 3.54458  Sterimol/B2: 3.72997  Sterimol/B3: 4.25513
  Sterimol/B4: 4.75998  Sterimol/L: 20.026 
 
 Surface and Volume Properties
  Accessible surface: 596.928  Positive charged surface: 346.794  Negative charged surface: 245.279  Volume: 313.875
  Hydrophobic surface: 420.905  Hydrophilic surface: 176.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.