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IBS-ZINC00540024

 MMsINC code: MMs01750587
Type: Neutral
Formula: C10H12N2O2S
SMILES:   S=C1NC(O)C(O)N1c1ccc(cc1)C
InChI:   InChI=1/C10H12N2O2S/c1-6-2-4-7(5-3-6)12-9(14)8(13)11-10(12)15/h2-5,8-9,13-14H,1H3,(H,11,15)/t8-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.284 g/mol  logS: -2.75492  SlogP: 0.32632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103126  Sterimol/B1: 3.25244  Sterimol/B2: 3.30605  Sterimol/B3: 4.09531
  Sterimol/B4: 4.87217  Sterimol/L: 12.919 
 
 Surface and Volume Properties
  Accessible surface: 426.843  Positive charged surface: 250.973  Negative charged surface: 175.87  Volume: 203.625
  Hydrophobic surface: 239.345  Hydrophilic surface: 187.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.