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NCID-ZINC01619012

 MMsINC code: MMs02267625
Type: Neutral
Formula: C11H8S5
SMILES:   S1C=2SC(SC=2SCC1c1ccccc1)=S
InChI:   InChI=1/C11H8S5/c12-11-15-9-10(16-11)14-8(6-13-9)7-4-2-1-3-5-7/h1-5,8H,6H2/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.515 g/mol  logS: -6.87761  SlogP: 5.1947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909133  Sterimol/B1: 3.44326  Sterimol/B2: 3.53145  Sterimol/B3: 4.01647
  Sterimol/B4: 4.56059  Sterimol/L: 16.0411 
 
 Surface and Volume Properties
  Accessible surface: 472.134  Positive charged surface: 156.785  Negative charged surface: 315.349  Volume: 243.75
  Hydrophobic surface: 221.453  Hydrophilic surface: 250.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.