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APOLLO-ZINC02381202

 MMsINC code: MMs00051669
Type: Neutral
Formula: C12H16N2O4S2
SMILES:   S(=O)(=O)(NCCSCc1occc1)c1c(noc1C)C
InChI:   InChI=1/C12H16N2O4S2/c1-9-12(10(2)18-14-9)20(15,16)13-5-7-19-8-11-4-3-6-17-11/h3-4,6,13H,5,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.402 g/mol  logS: -3.00734  SlogP: 2.36254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759314  Sterimol/B1: 2.19348  Sterimol/B2: 2.6603  Sterimol/B3: 5.30637
  Sterimol/B4: 6.66713  Sterimol/L: 16.6011 
 
 Surface and Volume Properties
  Accessible surface: 541.178  Positive charged surface: 274.42  Negative charged surface: 266.757  Volume: 274
  Hydrophobic surface: 394.585  Hydrophilic surface: 146.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.