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ACROSORGANICS-ZINC02037825

 MMsINC code: MMs00012601
Type: Neutral
Formula: C10H10O2S2
SMILES:   S(SCc1occc1)Cc1occc1
InChI:   InChI=1/C10H10O2S2/c1-3-9(11-5-1)7-13-14-8-10-4-2-6-12-10/h1-6H,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.32 g/mol  logS: -4.72516  SlogP: 4.487  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0471292  Sterimol/B1: 2.13493  Sterimol/B2: 3.58054  Sterimol/B3: 3.74096
  Sterimol/B4: 3.74617  Sterimol/L: 14.3588 
 
 Surface and Volume Properties
  Accessible surface: 433.533  Positive charged surface: 205.58  Negative charged surface: 227.953  Volume: 205.5
  Hydrophobic surface: 339.76  Hydrophilic surface: 93.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.