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AURORAFEINCHEMIE-ZINC02101190

 MMsINC code: MMs00449895
Type: Neutral
Formula: C19H21N3O4S
SMILES:   S(=O)(=O)(N1C2C(c3cc(ccc13)C)CN(CC2)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C19H21N3O4S/c1-13-3-8-18-16(11-13)17-12-20(2)10-9-19(17)21(18)27(25,26)15-6-4-14(5-7-15)22(23)24/h3-8,11,17,19H,9-10,12H2,1-2H3/t17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.46 g/mol  logS: -4.69338  SlogP: 2.89982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270707  Sterimol/B1: 3.11792  Sterimol/B2: 4.02694  Sterimol/B3: 6.09334
  Sterimol/B4: 6.65066  Sterimol/L: 15.2005 
 
 Surface and Volume Properties
  Accessible surface: 571.311  Positive charged surface: 324.959  Negative charged surface: 246.352  Volume: 342.875
  Hydrophobic surface: 435.815  Hydrophilic surface: 135.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00449896
AURORAFEINCHEMIE-ZINC02101190