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KEYORGANICS-ZINC04109981

 MMsINC code: MMs02124459
Type: Neutral
Formula: C9H14N2O2S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)CN
InChI:   InChI=1/C9H14N2O2S/c1-11(2)14(12,13)9-5-3-8(7-10)4-6-9/h3-6H,7,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.289 g/mol  logS: -0.96336  SlogP: 0.662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901008  Sterimol/B1: 2.26239  Sterimol/B2: 2.33474  Sterimol/B3: 4.442
  Sterimol/B4: 4.96369  Sterimol/L: 12.7622 
 
 Surface and Volume Properties
  Accessible surface: 412.234  Positive charged surface: 291.796  Negative charged surface: 120.438  Volume: 199
  Hydrophobic surface: 283.835  Hydrophilic surface: 128.399
 
 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


MMs02124460
KEYORGANICS-ZINC04109981