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NCID-ZINC01733665

 MMsINC code: MMs02356058
Type: Neutral
Formula: C7H11NO2S
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)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.236 g/mol  logS: -1.87096  SlogP: 1.3834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210796  Sterimol/B1: 2.28544  Sterimol/B2: 2.66974  Sterimol/B3: 4.03931
  Sterimol/B4: 6.14097  Sterimol/L: 9.42266 
 
 Surface and Volume Properties
  Accessible surface: 349.675  Positive charged surface: 207.291  Negative charged surface: 142.384  Volume: 157
  Hydrophobic surface: 184.445  Hydrophilic surface: 165.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02356059
NCID-ZINC01733665