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ENAMINE-ZINC04901320

 MMsINC code: MMs01563197
Type: Neutral
Formula: C16H17N3O4S
SMILES:   s1cccc1CNC(=O)c1cc([N+](=O)[O-])c(N2CCOCC2)cc1
InChI:   InChI=1/C16H17N3O4S/c20-16(17-11-13-2-1-9-24-13)12-3-4-14(15(10-12)19(21)22)18-5-7-23-8-6-18/h1-4,9-10H,5-8,11H2,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.395 g/mol  logS: -4.1147  SlogP: 2.6893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565943  Sterimol/B1: 2.49672  Sterimol/B2: 3.04425  Sterimol/B3: 4.41444
  Sterimol/B4: 7.39553  Sterimol/L: 16.184 
 
 Surface and Volume Properties
  Accessible surface: 575.042  Positive charged surface: 330.153  Negative charged surface: 244.889  Volume: 307.5
  Hydrophobic surface: 438.674  Hydrophilic surface: 136.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.