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NCID-ZINC01604802

 MMsINC code: MMs02257180
Type: Neutral
Formula: C11H12N2S4
SMILES:   s1c2c(nc1SSN1CCSCC1)cccc2
InChI:   InChI=1/C11H12N2S4/c1-2-4-10-9(3-1)12-11(15-10)16-17-13-5-7-14-8-6-13/h1-4H,5-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.495 g/mol  logS: -5.71052  SlogP: 4.0004  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106234  Sterimol/B1: 3.35286  Sterimol/B2: 3.7244  Sterimol/B3: 4.41652
  Sterimol/B4: 4.73981  Sterimol/L: 14.4771 
 
 Surface and Volume Properties
  Accessible surface: 490.502  Positive charged surface: 289.951  Negative charged surface: 200.55  Volume: 255.75
  Hydrophobic surface: 418.55  Hydrophilic surface: 71.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.