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ASINEX-ZINC04894881

 MMsINC code: MMs00397455
Type: Neutral
Formula: C9H17N3O3S
SMILES:   S(CCC(NC(=O)CNC(=O)C)C(=O)N)C
InChI:   InChI=1/C9H17N3O3S/c1-6(13)11-5-8(14)12-7(9(10)15)3-4-16-2/h7H,3-5H2,1-2H3,(H2,10,15)(H,11,13)(H,12,14)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.319 g/mol  logS: -1.41525  SlogP: -1.1543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579593  Sterimol/B1: 2.45686  Sterimol/B2: 3.66463  Sterimol/B3: 4.31878
  Sterimol/B4: 6.63618  Sterimol/L: 14.7958 
 
 Surface and Volume Properties
  Accessible surface: 491.737  Positive charged surface: 311.913  Negative charged surface: 179.824  Volume: 226.75
  Hydrophobic surface: 260.951  Hydrophilic surface: 230.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.