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CHEMDIV-ZINC06737113

 MMsINC code: MMs01005247
Type: Neutral
Formula: C17H27N3O3S
SMILES:   s1cccc1C(N1CCOCC1)C(NC(=O)C(=O)N(CC)CC)C
InChI:   InChI=1/C17H27N3O3S/c1-4-19(5-2)17(22)16(21)18-13(3)15(14-7-6-12-24-14)20-8-10-23-11-9-20/h6-7,12-13,15H,4-5,8-11H2,1-3H3,(H,18,21)/t13-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.487 g/mol  logS: -2.57526  SlogP: 1.59  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107372  Sterimol/B1: 3.66169  Sterimol/B2: 4.00732  Sterimol/B3: 5.25483
  Sterimol/B4: 6.03887  Sterimol/L: 15.7384 
 
 Surface and Volume Properties
  Accessible surface: 604.41  Positive charged surface: 417.353  Negative charged surface: 187.057  Volume: 343.25
  Hydrophobic surface: 484.783  Hydrophilic surface: 119.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01005248
CHEMDIV-ZINC06737113