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ACROSORGANICS-ZINC00001644

 MMsINC code: MMs00002631
Type: Neutral
Formula: C7H10N2O2S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CN
InChI:   InChI=1/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.21361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.235 g/mol  logS: -1.27641  SlogP: 0.0591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798577  Sterimol/B1: 2.43403  Sterimol/B2: 2.81383  Sterimol/B3: 3.20103
  Sterimol/B4: 4.86492  Sterimol/L: 11.942 
 
 Surface and Volume Properties
  Accessible surface: 364.761  Positive charged surface: 215.745  Negative charged surface: 149.015  Volume: 160.75
  Hydrophobic surface: 160.053  Hydrophilic surface: 204.708
 
 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


MMs00002632
ACROSORGANICS-ZINC00001644