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PUBCHEM-ZINC05793027

 MMsINC code: MMs03388285
Type: Neutral
Formula: C15H24N2O3S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CNC(=O)C(CCCC)CC
InChI:   InChI=1/C15H24N2O3S/c1-3-5-6-13(4-2)15(18)17-11-12-7-9-14(10-8-12)21(16,19)20/h7-10,13H,3-6,11H2,1-2H3,(H,17,18)(H2,16,19,20)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.99183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.434 g/mol  logS: -4.2294  SlogP: 2.433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513064  Sterimol/B1: 2.58729  Sterimol/B2: 3.29199  Sterimol/B3: 4.53939
  Sterimol/B4: 6.20696  Sterimol/L: 19.3966 
 
 Surface and Volume Properties
  Accessible surface: 594.901  Positive charged surface: 374.348  Negative charged surface: 220.553  Volume: 302.25
  Hydrophobic surface: 378.873  Hydrophilic surface: 216.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03388286
PUBCHEM-ZINC05793027