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ENAMINE-ZINC03239609

 MMsINC code: MMs01323969
Type: Neutral
Formula: C9H9N3O3S
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)CC#N)cc1
InChI:   InChI=1/C9H9N3O3S/c10-6-5-9(13)12-7-1-3-8(4-2-7)16(11,14)15/h1-4H,5H2,(H,12,13)(H2,11,14,15)

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Potential Energy
Epot(MMFF94)=18.5636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.255 g/mol  logS: -2.07287  SlogP: 0.186184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438746  Sterimol/B1: 2.80925  Sterimol/B2: 2.96476  Sterimol/B3: 3.3675
  Sterimol/B4: 4.83188  Sterimol/L: 14.536 
 
 Surface and Volume Properties
  Accessible surface: 431.36  Positive charged surface: 226.321  Negative charged surface: 205.04  Volume: 197
  Hydrophobic surface: 176.199  Hydrophilic surface: 255.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01323970
ENAMINE-ZINC03239609