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IFLAB-ZINC05181164

 MMsINC code: MMs02077385
Type: Neutral
Formula: C20H20N4O4S
SMILES:   s1c2cc(OCC)ccc2nc1N1CCN(CC1)C(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C20H20N4O4S/c1-2-28-16-7-8-17-18(13-16)29-20(21-17)23-11-9-22(10-12-23)19(25)14-3-5-15(6-4-14)24(26)27/h3-8,13H,2,9-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.47 g/mol  logS: -5.75028  SlogP: 3.5656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325592  Sterimol/B1: 3.6727  Sterimol/B2: 3.81917  Sterimol/B3: 4.31709
  Sterimol/B4: 5.93511  Sterimol/L: 21.1892 
 
 Surface and Volume Properties
  Accessible surface: 668.676  Positive charged surface: 387.099  Negative charged surface: 281.577  Volume: 365
  Hydrophobic surface: 492.563  Hydrophilic surface: 176.113
 
 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.