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ENAMINE-ZINC02656407

 MMsINC code: MMs01279230
Type: Neutral
Formula: C9H7NO3S
SMILES:   S\1CC(=O)N/C/1=C\C(=O)c1occc1
InChI:   InChI=1/C9H7NO3S/c11-6(7-2-1-3-13-7)4-9-10-8(12)5-14-9/h1-4H,5H2,(H,10,12)/b9-4+

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Potential Energy
Epot(MMFF94)=17.5231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.225 g/mol  logS: -3.38198  SlogP: 1.1667  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00704273  Sterimol/B1: 2.38141  Sterimol/B2: 2.3817  Sterimol/B3: 3.26324
  Sterimol/B4: 4.2732  Sterimol/L: 13.1061 
 
 Surface and Volume Properties
  Accessible surface: 388.562  Positive charged surface: 185.462  Negative charged surface: 203.1  Volume: 177.375
  Hydrophobic surface: 231.145  Hydrophilic surface: 157.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01279231
ENAMINE-ZINC02656407