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IBS-ZINC00497281

 MMsINC code: MMs01740188
Type: Neutral
Formula: C9H10N2O2S
SMILES:   S=C1NC(O)C(O)N1c1ccccc1
InChI:   InChI=1/C9H10N2O2S/c12-7-8(13)11(9(14)10-7)6-4-2-1-3-5-6/h1-5,7-8,12-13H,(H,10,14)/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.257 g/mol  logS: -2.281  SlogP: 0.0179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145197  Sterimol/B1: 3.2471  Sterimol/B2: 3.7503  Sterimol/B3: 3.91492
  Sterimol/B4: 4.97095  Sterimol/L: 11.9969 
 
 Surface and Volume Properties
  Accessible surface: 399.517  Positive charged surface: 222.329  Negative charged surface: 177.188  Volume: 188.25
  Hydrophobic surface: 204.237  Hydrophilic surface: 195.28
 
 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.