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ENAMINE-ZINC05893781

 MMsINC code: MMs01644527
Type: Neutral
Formula: C17H18N4O4S
SMILES:   s1ccc(C(=O)N)c1NC(=O)c1cc([N+](=O)[O-])c(N2CCCCC2)cc1
InChI:   InChI=1/C17H18N4O4S/c18-15(22)12-6-9-26-17(12)19-16(23)11-4-5-13(14(10-11)21(24)25)20-7-2-1-3-8-20/h4-6,9-10H,1-3,7-8H2,(H2,18,22)(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.421 g/mol  logS: -5.04379  SlogP: 2.9978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338983  Sterimol/B1: 3.59584  Sterimol/B2: 3.64897  Sterimol/B3: 4.69528
  Sterimol/B4: 6.19117  Sterimol/L: 17.4347 
 
 Surface and Volume Properties
  Accessible surface: 583.397  Positive charged surface: 328.631  Negative charged surface: 254.766  Volume: 324
  Hydrophobic surface: 383.278  Hydrophilic surface: 200.119
 
 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.