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ACROSORGANICS-ZINC00056629

 MMsINC code: MMs00003263
Type: Neutral
Formula: C8H12N2O2S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCN
InChI:   InChI=1/C8H12N2O2S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6,9H2,(H2,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.49591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.262 g/mol  logS: -1.33788  SlogP: -0.16483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688158  Sterimol/B1: 2.43585  Sterimol/B2: 2.71514  Sterimol/B3: 3.39378
  Sterimol/B4: 4.81522  Sterimol/L: 13.1899 
 
 Surface and Volume Properties
  Accessible surface: 393.557  Positive charged surface: 239.98  Negative charged surface: 153.577  Volume: 178.625
  Hydrophobic surface: 195.055  Hydrophilic surface: 198.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00003264
ACROSORGANICS-ZINC00056629