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ASINEX-ZINC00146572

 MMsINC code: MMs00082432
Type: Neutral
Formula: C12H18N2O3S
SMILES:   s1cc(nc1NC(=O)C(C)(C)C)CC(OCC)=O
InChI:   InChI=1/C12H18N2O3S/c1-5-17-9(15)6-8-7-18-11(13-8)14-10(16)12(2,3)4/h7H,5-6H2,1-4H3,(H,13,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.353 g/mol  logS: -2.59434  SlogP: 2.23327  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0459431  Sterimol/B1: 2.55002  Sterimol/B2: 3.30383  Sterimol/B3: 3.43712
  Sterimol/B4: 6.57881  Sterimol/L: 16.4711 
 
 Surface and Volume Properties
  Accessible surface: 525.313  Positive charged surface: 345  Negative charged surface: 180.313  Volume: 256
  Hydrophobic surface: 365.911  Hydrophilic surface: 159.402
 
 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.