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ENAMINE-ZINC02570723

 MMsINC code: MMs01251990
Type: Neutral
Formula: C10H6O2S2
SMILES:   s1c(ccc1C=O)-c1sc(cc1)C=O
InChI:   InChI=1/C10H6O2S2/c11-5-7-1-3-9(13-7)10-4-2-8(6-12)14-10/h1-6H

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Potential Energy
Epot(MMFF94)=36.0606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.288 g/mol  logS: -3.37442  SlogP: 3.1016  Reactive groups: 1
 
 Topological Properties
  Globularity: 4.25977e-07  Sterimol/B1: 2.18528  Sterimol/B2: 2.19113  Sterimol/B3: 2.58956
  Sterimol/B4: 4.78359  Sterimol/L: 13.7043 
 
 Surface and Volume Properties
  Accessible surface: 392.812  Positive charged surface: 172.823  Negative charged surface: 219.989  Volume: 190.875
  Hydrophobic surface: 266.609  Hydrophilic surface: 126.203
 
 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.