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IFLAB-ZINC05153222

 MMsINC code: MMs02074826
Type: Neutral
Formula: C22H21N3O3S
SMILES:   s1cccc1C(N1CCc2c(C1)cccc2)CNC(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C22H21N3O3S/c26-22(17-7-9-19(10-8-17)25(27)28)23-14-20(21-6-3-13-29-21)24-12-11-16-4-1-2-5-18(16)15-24/h1-10,13,20H,11-12,14-15H2,(H,23,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.494 g/mol  logS: -5.74547  SlogP: 4.54757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129745  Sterimol/B1: 2.56381  Sterimol/B2: 3.45453  Sterimol/B3: 4.56241
  Sterimol/B4: 10.2278  Sterimol/L: 17.2974 
 
 Surface and Volume Properties
  Accessible surface: 654.155  Positive charged surface: 329.097  Negative charged surface: 325.057  Volume: 375
  Hydrophobic surface: 535.248  Hydrophilic surface: 118.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02074827
IFLAB-ZINC05153222