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APOLLO-ZINC02149990

 MMsINC code: MMs00050523
Type: Neutral
Formula: C11H13N3O2S
SMILES:   S(=O)(=O)(NCCN)c1c2c(ccc1)cncc2
InChI:   InChI=1/C11H13N3O2S/c12-5-7-14-17(15,16)11-3-1-2-9-8-13-6-4-10(9)11/h1-4,6,8,14H,5,7,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.31 g/mol  logS: -1.53396  SlogP: 0.4718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214855  Sterimol/B1: 2.49888  Sterimol/B2: 3.34234  Sterimol/B3: 5.09598
  Sterimol/B4: 7.42676  Sterimol/L: 12.0645 
 
 Surface and Volume Properties
  Accessible surface: 445.336  Positive charged surface: 290.779  Negative charged surface: 145.412  Volume: 221.875
  Hydrophobic surface: 286.889  Hydrophilic surface: 158.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00050524
APOLLO-ZINC02149990