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PUBCHEM-ZINC06576574

 MMsINC code: MMs03805804
Type: Neutral
Formula: C18H12N2O2S
SMILES:   S1CC#CC(OC(=O)c2nc3c(nc2)cccc3)\C=C\C#CC1
InChI:   InChI=1/C18H12N2O2S/c21-18(17-13-19-15-9-3-4-10-16(15)20-17)22-14-7-2-1-5-11-23-12-6-8-14/h2-4,7,9-10,13-14H,11-12H2/b7-2+/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=152.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.372 g/mol  logS: -4.72175  SlogP: 2.46502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543879  Sterimol/B1: 3.47872  Sterimol/B2: 4.1913  Sterimol/B3: 4.40635
  Sterimol/B4: 5.90883  Sterimol/L: 17.2053 
 
 Surface and Volume Properties
  Accessible surface: 555.17  Positive charged surface: 282.587  Negative charged surface: 272.583  Volume: 302.375
  Hydrophobic surface: 344.246  Hydrophilic surface: 210.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.