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ENAMINE-ZINC03238341

 MMsINC code: MMs01323294
Type: Neutral
Formula: C17H25NO3S
SMILES:   s1cccc1CCCC(OCC(=O)N1C(CCCC1C)C)=O
InChI:   InChI=1/C17H25NO3S/c1-13-6-3-7-14(2)18(13)16(19)12-21-17(20)10-4-8-15-9-5-11-22-15/h5,9,11,13-14H,3-4,6-8,10,12H2,1-2H3/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.457 g/mol  logS: -3.19359  SlogP: 3.40347  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0400675  Sterimol/B1: 2.05405  Sterimol/B2: 3.33617  Sterimol/B3: 4.27585
  Sterimol/B4: 6.90082  Sterimol/L: 18.7032 
 
 Surface and Volume Properties
  Accessible surface: 600.957  Positive charged surface: 394.38  Negative charged surface: 206.577  Volume: 319.25
  Hydrophobic surface: 505.353  Hydrophilic surface: 95.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.