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PUBCHEM-ZINC06521112

 MMsINC code: MMs03779510
Type: Neutral
Formula: C8H10N2O3S
SMILES:   S1CCOC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C8H10N2O3S/c1-5-4-10(7(12)9-6(5)11)8-13-2-3-14-8/h4,8H,2-3H2,1H3,(H,9,11,12)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.01955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.245 g/mol  logS: -1.04386  SlogP: 0.489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819738  Sterimol/B1: 2.88024  Sterimol/B2: 2.8847  Sterimol/B3: 3.13444
  Sterimol/B4: 5.07105  Sterimol/L: 11.3779 
 
 Surface and Volume Properties
  Accessible surface: 378.562  Positive charged surface: 242.12  Negative charged surface: 136.442  Volume: 181.75
  Hydrophobic surface: 223.592  Hydrophilic surface: 154.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.