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PUBCHEM-ZINC03874902

 MMsINC code: MMs03082652
Type: Neutral
Formula: C11H16N2O2S
SMILES:   S(=[NH])(=[NH])(CC(Cc1ccccc1)C(O)=O)C
InChI:   InChI=1/C11H16N2O2S/c1-16(12,13)8-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10,12-13H,7-8H2,1H3,(H,14,15)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.327 g/mol  logS: -2.12397  SlogP: 1.10947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141018  Sterimol/B1: 2.41348  Sterimol/B2: 2.87574  Sterimol/B3: 4.73605
  Sterimol/B4: 6.38523  Sterimol/L: 13.0338 
 
 Surface and Volume Properties
  Accessible surface: 436.475  Positive charged surface: 250.682  Negative charged surface: 185.793  Volume: 224.625
  Hydrophobic surface: 255.397  Hydrophilic surface: 181.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03082653
PUBCHEM-ZINC03874902