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ENAMINE-ZINC03234838

 MMsINC code: MMs01321100
Type: Neutral
Formula: C18H25NO4S
SMILES:   s1cccc1C(=O)CCC(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C18H25NO4S/c1-12-5-3-6-14(13(12)2)19-17(21)11-23-18(22)9-8-15(20)16-7-4-10-24-16/h4,7,10,12-14H,3,5-6,8-9,11H2,1-2H3,(H,19,21)/t12-,13-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.467 g/mol  logS: -4.02917  SlogP: 3.1951  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0327375  Sterimol/B1: 2.10874  Sterimol/B2: 4.16379  Sterimol/B3: 4.47366
  Sterimol/B4: 5.19134  Sterimol/L: 21.0492 
 
 Surface and Volume Properties
  Accessible surface: 630.774  Positive charged surface: 390.591  Negative charged surface: 240.183  Volume: 337.75
  Hydrophobic surface: 484.072  Hydrophilic surface: 146.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.