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ENAMINE-ZINC05612941

 MMsINC code: MMs01627654
Type: Neutral
Formula: C16H17N3O5S2
SMILES:   s1cccc1S(=O)(=O)N1CCN(CC1)C(=O)c1cccc(C)c1[N+](=O)[O-]
InChI:   InChI=1/C16H17N3O5S2/c1-12-4-2-5-13(15(12)19(21)22)16(20)17-7-9-18(10-8-17)26(23,24)14-6-3-11-25-14/h2-6,11H,7-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.46 g/mol  logS: -4.19747  SlogP: 2.11142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151729  Sterimol/B1: 2.63959  Sterimol/B2: 4.23997  Sterimol/B3: 4.99276
  Sterimol/B4: 6.94781  Sterimol/L: 15.6659 
 
 Surface and Volume Properties
  Accessible surface: 584.654  Positive charged surface: 284.371  Negative charged surface: 300.283  Volume: 329.5
  Hydrophobic surface: 441.356  Hydrophilic surface: 143.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.