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CHEMBLOCK-ZINC00103541

 MMsINC code: MMs00497843
Type: Neutral
Formula: C13H11NOS3
SMILES:   S1C=2C3C(COc4c3cccc4)CSC=2NC1=S
InChI:   InChI=1/C13H11NOS3/c16-13-14-12-11(18-13)10-7(6-17-12)5-15-9-4-2-1-3-8(9)10/h1-4,7,10H,5-6H2,(H,14,16)/t7-,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.435 g/mol  logS: -5.41212  SlogP: 3.316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148555  Sterimol/B1: 2.55219  Sterimol/B2: 3.52392  Sterimol/B3: 3.52713
  Sterimol/B4: 7.44769  Sterimol/L: 12.9756 
 
 Surface and Volume Properties
  Accessible surface: 453.291  Positive charged surface: 216.694  Negative charged surface: 236.596  Volume: 247.25
  Hydrophobic surface: 254.878  Hydrophilic surface: 198.413
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.