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ASINEX-ZINC04450728

MMsINC code: MMs00336415

Type: Neutral
Formula: C12H13N3O3S
SMILES:   S1C(N(CC(=O)N)c2ccccc2)C(=O)N(C)C1=O
InChI:   InChI=1/C12H13N3O3S/c1-14-10(17)11(19-12(14)18)15(7-9(13)16)8-5-3-2-4-6-8/h2-6,11H,7H2,1H3,(H2,13,16)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.0078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.32 g/mol  logS: -3.12215  SlogP: 0.6296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108245  Sterimol/B1: 2.39613  Sterimol/B2: 3.0792  Sterimol/B3: 4.72807
  Sterimol/B4: 7.45405  Sterimol/L: 12.7729 
 
 Surface and Volume Properties
  Accessible surface: 465.786  Positive charged surface: 273.27  Negative charged surface: 192.516  Volume: 243.875
  Hydrophobic surface: 262.571  Hydrophilic surface: 203.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.