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PUBCHEM-ZINC01470761

 MMsINC code: MMs02810741
Type: Neutral
Formula: C10H14N2O3S
SMILES:   S(=O)(=O)(NC(=O)CCC)c1ccc(N)cc1
InChI:   InChI=1/C10H14N2O3S/c1-2-3-10(13)12-16(14,15)9-6-4-8(11)5-7-9/h4-7H,2-3,11H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.19446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.299 g/mol  logS: -2.25529  SlogP: 0.8738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104768  Sterimol/B1: 2.66204  Sterimol/B2: 2.88676  Sterimol/B3: 4.35824
  Sterimol/B4: 6.61736  Sterimol/L: 13.3438 
 
 Surface and Volume Properties
  Accessible surface: 445.112  Positive charged surface: 271.148  Negative charged surface: 173.964  Volume: 216.125
  Hydrophobic surface: 261.306  Hydrophilic surface: 183.806
 
 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.