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ACROSORGANICS-ZINC02168595

 MMsINC code: MMs00013092
Type: Neutral
Formula: C17H15NO3S
SMILES:   S(O)(=O)(=O)c1cc2c(cc(Nc3ccc(cc3)C)cc2)cc1
InChI:   InChI=1/C17H15NO3S/c1-12-2-6-15(7-3-12)18-16-8-4-14-11-17(22(19,20)21)9-5-13(14)10-16/h2-11,18H,1H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.377 g/mol  logS: -5.40707  SlogP: 3.57282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036779  Sterimol/B1: 2.51145  Sterimol/B2: 2.70588  Sterimol/B3: 3.34323
  Sterimol/B4: 6.92057  Sterimol/L: 16.9513 
 
 Surface and Volume Properties
  Accessible surface: 541.998  Positive charged surface: 267.152  Negative charged surface: 264.574  Volume: 283.5
  Hydrophobic surface: 402.493  Hydrophilic surface: 139.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00013093
ACROSORGANICS-ZINC02168595