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AURORAFEINCHEMIE-ZINC06667207

 MMsINC code: MMs00479702
Type: Tautomer
Formula: C20H19NO2S2
SMILES:   S(C(=S)N(C)c1ccccc1)C1C(=O)CC(CC1=O)c1ccccc1
InChI:   InChI=1/C20H19NO2S2/c1-21(16-10-6-3-7-11-16)20(24)25-19-17(22)12-15(13-18(19)23)14-8-4-2-5-9-14/h2-11,15,19H,12-13H2,1H3/t15-,19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.509 g/mol  logS: -6.28003  SlogP: 4.2253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628142  Sterimol/B1: 2.60054  Sterimol/B2: 3.02201  Sterimol/B3: 4.18596
  Sterimol/B4: 6.58834  Sterimol/L: 18.2123 
 
 Surface and Volume Properties
  Accessible surface: 608.979  Positive charged surface: 343.588  Negative charged surface: 265.391  Volume: 346.875
  Hydrophobic surface: 491.723  Hydrophilic surface: 117.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00479700
AURORAFEINCHEMIE-ZINC06667207