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ASINEX-ZINC04504433

 MMsINC code: MMs00345075
Type: Neutral
Formula: C12H17N3O3S
SMILES:   S(=O)(=O)(NCCC)c1cc2N(C)C(=O)N(c2cc1)C
InChI:   InChI=1/C12H17N3O3S/c1-4-7-13-19(17,18)9-5-6-10-11(8-9)15(3)12(16)14(10)2/h5-6,8,13H,4,7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.9768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.352 g/mol  logS: -1.76153  SlogP: 1.3809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13034  Sterimol/B1: 2.14169  Sterimol/B2: 3.36631  Sterimol/B3: 5.79033
  Sterimol/B4: 6.3366  Sterimol/L: 13.831 
 
 Surface and Volume Properties
  Accessible surface: 506.067  Positive charged surface: 351.869  Negative charged surface: 154.198  Volume: 255.625
  Hydrophobic surface: 357.324  Hydrophilic surface: 148.743
 
 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.