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ASINEX-ZINC00143486

MMsINC code: MMs00082061

Type: Neutral
Formula: C12H18N2O3S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C12H18N2O3S/c1-4-14(5-2)18(16,17)12-8-6-11(7-9-12)13-10(3)15/h6-9H,4-5H2,1-3H3,(H,13,15)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=32.9807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.353 g/mol  logS: -2.16231  SlogP: 1.6755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782747  Sterimol/B1: 2.42436  Sterimol/B2: 2.49531  Sterimol/B3: 5.29719
  Sterimol/B4: 6.02654  Sterimol/L: 15.028 
 
 Surface and Volume Properties
  Accessible surface: 479.433  Positive charged surface: 292.287  Negative charged surface: 187.146  Volume: 253
  Hydrophobic surface: 334.351  Hydrophilic surface: 145.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.