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PUBCHEM-ZINC05302060

 MMsINC code: MMs03235591
Type: Neutral
Formula: C11H16N2O2S
SMILES:   S=C(Nc1ccccc1)NC(CO)(CO)C
InChI:   InChI=1/C11H16N2O2S/c1-11(7-14,8-15)13-10(16)12-9-5-3-2-4-6-9/h2-6,14-15H,7-8H2,1H3,(H2,12,13,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.327 g/mol  logS: -2.56696  SlogP: 0.7163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977474  Sterimol/B1: 2.31203  Sterimol/B2: 2.56532  Sterimol/B3: 4.80821
  Sterimol/B4: 5.32198  Sterimol/L: 13.4283 
 
 Surface and Volume Properties
  Accessible surface: 455.341  Positive charged surface: 300.164  Negative charged surface: 155.178  Volume: 225
  Hydrophobic surface: 279.788  Hydrophilic surface: 175.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.