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NCID-ZINC01714519

 MMsINC code: MMs02340647
Type: Neutral
Formula: C9H13NO2S2
SMILES:   S(SCCN)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C9H13NO2S2/c1-8-2-4-9(5-3-8)14(11,12)13-7-6-10/h2-5H,6-7,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.34 g/mol  logS: -2.79465  SlogP: 1.37562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700695  Sterimol/B1: 2.52122  Sterimol/B2: 3.40115  Sterimol/B3: 3.60658
  Sterimol/B4: 6.11838  Sterimol/L: 12.5063 
 
 Surface and Volume Properties
  Accessible surface: 423.684  Positive charged surface: 231.723  Negative charged surface: 191.961  Volume: 205.125
  Hydrophobic surface: 265.221  Hydrophilic surface: 158.463
 
 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


MMs02340648
NCID-ZINC01714519