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NCID-ZINC01733665

 MMsINC code: MMs02356059
Type: Ionized
Formula: C7H10NO2S-
SMILES:   S1C(C)(C)C(N=C1C)C(=O)[O-]
InChI:   InChI=1/C7H11NO2S/c1-4-8-5(6(9)10)7(2,3)11-4/h5H,1-3H3,(H,9,10)/p-1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=46.8905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.228 g/mol  logS: -2.13141  SlogP: 0.0487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232311  Sterimol/B1: 2.30299  Sterimol/B2: 2.68943  Sterimol/B3: 4.04574
  Sterimol/B4: 6.19617  Sterimol/L: 9.56575 
 
 Surface and Volume Properties
  Accessible surface: 341.542  Positive charged surface: 180.366  Negative charged surface: 161.176  Volume: 155.625
  Hydrophobic surface: 188.577  Hydrophilic surface: 152.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02356058
NCID-ZINC01733665