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NCID-ZINC01873888

 MMsINC code: MMs02377226
Type: Neutral
Formula: C9H10O2S2
SMILES:   S(C1CS(=O)(=O)C1)c1ccccc1
InChI:   InChI=1/C9H10O2S2/c10-13(11)6-9(7-13)12-8-4-2-1-3-5-8/h1-5,9H,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.309 g/mol  logS: -2.66629  SlogP: 1.5757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648475  Sterimol/B1: 3.13784  Sterimol/B2: 3.23135  Sterimol/B3: 3.24226
  Sterimol/B4: 4.64411  Sterimol/L: 12.515 
 
 Surface and Volume Properties
  Accessible surface: 390.102  Positive charged surface: 123.62  Negative charged surface: 192.242  Volume: 183.75
  Hydrophobic surface: 273.743  Hydrophilic surface: 116.359
 
 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.