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ASINEX-ZINC04247416

 MMsINC code: MMs00321599
Type: Neutral
Formula: C18H21N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)Cc1ccccc1)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C18H21N3O4S/c1-15-7-8-17(13-18(15)21(22)23)26(24,25)20-11-9-19(10-12-20)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.449 g/mol  logS: -4.06377  SlogP: 2.67612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973852  Sterimol/B1: 2.6763  Sterimol/B2: 3.50541  Sterimol/B3: 5.56212
  Sterimol/B4: 6.12496  Sterimol/L: 16.9304 
 
 Surface and Volume Properties
  Accessible surface: 612.219  Positive charged surface: 344.618  Negative charged surface: 267.601  Volume: 340
  Hydrophobic surface: 476.319  Hydrophilic surface: 135.9
 
 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


MMs00321600
ASINEX-ZINC04247416