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ASINEX-ZINC00304463

 MMsINC code: MMs00114702
Type: Neutral
Formula: C10H14N2O3S
SMILES:   S(=O)(=O)(NCC)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C10H14N2O3S/c1-3-11-16(14,15)10-6-4-9(5-7-10)12-8(2)13/h4-7,11H,3H2,1-2H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.5909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.299 g/mol  logS: -1.75952  SlogP: 0.9432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788945  Sterimol/B1: 2.51447  Sterimol/B2: 2.55988  Sterimol/B3: 5.01517
  Sterimol/B4: 5.69992  Sterimol/L: 14.8543 
 
 Surface and Volume Properties
  Accessible surface: 450.614  Positive charged surface: 261.937  Negative charged surface: 188.676  Volume: 217.5
  Hydrophobic surface: 293.509  Hydrophilic surface: 157.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.