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ENAMINE-ZINC03340549

 MMsINC code: MMs01382872
Type: Neutral
Formula: C20H19N3O5S
SMILES:   s1cccc1CN(Cc1occc1)C(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C20H19N3O5S/c24-19(9-10-21-20(25)15-5-7-16(8-6-15)23(26)27)22(13-17-3-1-11-28-17)14-18-4-2-12-29-18/h1-8,11-12H,9-10,13-14H2,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.454 g/mol  logS: -5.36378  SlogP: 4.131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585394  Sterimol/B1: 2.56061  Sterimol/B2: 3.21093  Sterimol/B3: 4.3231
  Sterimol/B4: 10.6804  Sterimol/L: 19.0015 
 
 Surface and Volume Properties
  Accessible surface: 676.19  Positive charged surface: 311.29  Negative charged surface: 364.899  Volume: 369.5
  Hydrophobic surface: 510.07  Hydrophilic surface: 166.12
 
 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.