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IFLAB-ZINC04337626

 MMsINC code: MMs02043062
Type: Neutral
Formula: C18H15NO2S2
SMILES:   S1C=2C3c4c5c(ccc4OCC3(CSC=2NC1=O)C)cccc5
InChI:   InChI=1/C18H15NO2S2/c1-18-8-21-12-7-6-10-4-2-3-5-11(10)13(12)14(18)15-16(22-9-18)19-17(20)23-15/h2-7,14H,8-9H2,1H3,(H,19,20)/t14-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -6.25681  SlogP: 4.6944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222172  Sterimol/B1: 2.4946  Sterimol/B2: 2.51239  Sterimol/B3: 5.04793
  Sterimol/B4: 8.68049  Sterimol/L: 12.602 
 
 Surface and Volume Properties
  Accessible surface: 496.602  Positive charged surface: 271.908  Negative charged surface: 217.223  Volume: 294.625
  Hydrophobic surface: 322.707  Hydrophilic surface: 173.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.