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ASINEX-ZINC01800744

 MMsINC code: MMs00257863
Type: Neutral
Formula: C11H17N3O3S
SMILES:   s1cc(nc1NC(=O)NCCC)CC(OCC)=O
InChI:   InChI=1/C11H17N3O3S/c1-3-5-12-10(16)14-11-13-8(7-18-11)6-9(15)17-4-2/h7H,3-6H2,1-2H3,(H2,12,13,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.61722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.341 g/mol  logS: -2.35187  SlogP: 1.78017  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0188078  Sterimol/B1: 2.69624  Sterimol/B2: 3.27351  Sterimol/B3: 3.40196
  Sterimol/B4: 5.78954  Sterimol/L: 18.6597 
 
 Surface and Volume Properties
  Accessible surface: 537.152  Positive charged surface: 375.38  Negative charged surface: 161.772  Volume: 249
  Hydrophobic surface: 364.895  Hydrophilic surface: 172.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.