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PUBCHEM-ZINC05497524

 MMsINC code: MMs03286938
Type: Neutral
Formula: C13H20N2O3S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)CC(C)C
InChI:   InChI=1/C13H20N2O3S/c1-10(2)9-13(16)15-8-7-11-3-5-12(6-4-11)19(14,17)18/h3-6,10H,7-9H2,1-2H3,(H,15,16)(H2,14,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.7059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.38 g/mol  logS: -3.05866  SlogP: 1.03877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418403  Sterimol/B1: 3.14243  Sterimol/B2: 3.65409  Sterimol/B3: 3.71398
  Sterimol/B4: 4.38158  Sterimol/L: 18.3897 
 
 Surface and Volume Properties
  Accessible surface: 538.302  Positive charged surface: 338.959  Negative charged surface: 199.343  Volume: 268.75
  Hydrophobic surface: 325.51  Hydrophilic surface: 212.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03286939
PUBCHEM-ZINC05497524