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ENAMINE-ZINC06589970

 MMsINC code: MMs01681082
Type: Neutral
Formula: C19H24O3S3
SMILES:   S1CCSC12C1CC(CC2CCC1)C(OCC(=O)c1sc(cc1)C)=O
InChI:   InChI=1/C19H24O3S3/c1-12-5-6-17(25-12)16(20)11-22-18(21)13-9-14-3-2-4-15(10-13)19(14)23-7-8-24-19/h5-6,13-15H,2-4,7-11H2,1H3/t13-,14+,15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.596 g/mol  logS: -5.9357  SlogP: 4.78502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634116  Sterimol/B1: 3.32631  Sterimol/B2: 4.0455  Sterimol/B3: 4.7858
  Sterimol/B4: 6.14252  Sterimol/L: 18.4617 
 
 Surface and Volume Properties
  Accessible surface: 620.311  Positive charged surface: 393.017  Negative charged surface: 227.294  Volume: 353.5
  Hydrophobic surface: 506.517  Hydrophilic surface: 113.794
 
 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.