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ENAMINE-ZINC03247756

 MMsINC code: MMs01328845
Type: Neutral
Formula: C19H18N2O4S2
SMILES:   s1c2cc(OCC)ccc2nc1SCC(=O)Nc1ccc(cc1)C(OC)=O
InChI:   InChI=1/C19H18N2O4S2/c1-3-25-14-8-9-15-16(10-14)27-19(21-15)26-11-17(22)20-13-6-4-12(5-7-13)18(23)24-2/h4-10H,3,11H2,1-2H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.495 g/mol  logS: -6.44888  SlogP: 4.2124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00747429  Sterimol/B1: 2.48325  Sterimol/B2: 3.26551  Sterimol/B3: 3.71326
  Sterimol/B4: 5.34455  Sterimol/L: 24.497 
 
 Surface and Volume Properties
  Accessible surface: 689.895  Positive charged surface: 423.498  Negative charged surface: 266.397  Volume: 359.25
  Hydrophobic surface: 517.644  Hydrophilic surface: 172.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.