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ENAMINE-ZINC03322351

 MMsINC code: MMs01370916
Type: Neutral
Formula: C17H17N3O4S2
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)CSc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H17N3O4S2/c18-16(22)15-12-3-1-2-4-13(12)26-17(15)19-14(21)9-25-11-7-5-10(6-8-11)20(23)24/h5-8H,1-4,9H2,(H2,18,22)(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.472 g/mol  logS: -6.49888  SlogP: 3.36474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140534  Sterimol/B1: 2.93737  Sterimol/B2: 3.08085  Sterimol/B3: 3.19977
  Sterimol/B4: 6.60264  Sterimol/L: 20.369 
 
 Surface and Volume Properties
  Accessible surface: 624.361  Positive charged surface: 336.47  Negative charged surface: 287.891  Volume: 333.25
  Hydrophobic surface: 377.819  Hydrophilic surface: 246.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.