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CHEMBLOCK-ZINC01297815

 MMsINC code: MMs00518124
Type: Neutral
Formula: C11H7NO3S2
SMILES:   S1\C(=C\c2cc3OCOc3cc2)\C(=O)NC1=S
InChI:   InChI=1/C11H7NO3S2/c13-10-9(17-11(16)12-10)4-6-1-2-7-8(3-6)15-5-14-7/h1-4H,5H2,(H,12,13,16)/b9-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.313 g/mol  logS: -4.29904  SlogP: 1.9041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373507  Sterimol/B1: 2.097  Sterimol/B2: 3.21937  Sterimol/B3: 3.39756
  Sterimol/B4: 4.60382  Sterimol/L: 15.635 
 
 Surface and Volume Properties
  Accessible surface: 435.675  Positive charged surface: 210.586  Negative charged surface: 225.089  Volume: 215.25
  Hydrophobic surface: 194.307  Hydrophilic surface: 241.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.