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ASINEX-ZINC03073107

MMsINC code: MMs00285428

Type: Neutral
Formula: C14H21N3O4S
SMILES:   S(=O)(=O)(NCCNC(=O)N1CCOCC1)c1ccc(cc1)C
InChI:   InChI=1/C14H21N3O4S/c1-12-2-4-13(5-3-12)22(19,20)16-7-6-15-14(18)17-8-10-21-11-9-17/h2-5,16H,6-11H2,1H3,(H,15,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=23.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.405 g/mol  logS: -1.89606  SlogP: 0.31512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060642  Sterimol/B1: 2.29877  Sterimol/B2: 2.94834  Sterimol/B3: 4.32213
  Sterimol/B4: 8.07006  Sterimol/L: 16.5701 
 
 Surface and Volume Properties
  Accessible surface: 583.174  Positive charged surface: 396.566  Negative charged surface: 186.608  Volume: 298.25
  Hydrophobic surface: 447.402  Hydrophilic surface: 135.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.