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ASINEX-ZINC04384629

 MMsINC code: MMs00329379
Type: Neutral
Formula: C12H18N2O4S
SMILES:   s1cc(nc1NC(=O)CCOCC)CC(OCC)=O
InChI:   InChI=1/C12H18N2O4S/c1-3-17-6-5-10(15)14-12-13-9(8-19-12)7-11(16)18-4-2/h8H,3-7H2,1-2H3,(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.352 g/mol  logS: -2.33344  SlogP: 1.61377  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0174466  Sterimol/B1: 2.8565  Sterimol/B2: 2.9688  Sterimol/B3: 3.09288
  Sterimol/B4: 6.2403  Sterimol/L: 20.0319 
 
 Surface and Volume Properties
  Accessible surface: 569.477  Positive charged surface: 405.172  Negative charged surface: 164.305  Volume: 264.25
  Hydrophobic surface: 413.047  Hydrophilic surface: 156.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.