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SPECS-ZINC04666333

 MMsINC code: MMs03942607
Type: Neutral
Formula: C15H17NO4S
SMILES:   S(O)(=O)(=O)c1c2c(cccc2NC(=O)CCCC)ccc1
InChI:   InChI=1/C15H17NO4S/c1-2-3-10-14(17)16-12-8-4-6-11-7-5-9-13(15(11)12)21(18,19)20/h4-9H,2-3,10H2,1H3,(H,16,17)(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.37 g/mol  logS: -4.75449  SlogP: 2.6495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401049  Sterimol/B1: 2.55184  Sterimol/B2: 4.25558  Sterimol/B3: 5.24925
  Sterimol/B4: 5.79156  Sterimol/L: 15.5802 
 
 Surface and Volume Properties
  Accessible surface: 515.029  Positive charged surface: 292.387  Negative charged surface: 210.754  Volume: 271.75
  Hydrophobic surface: 382.584  Hydrophilic surface: 132.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03942608
SPECS-ZINC04666333