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AURORAFEINCHEMIE-ZINC05321999

 MMsINC code: MMs00473726
Type: Neutral
Formula: C13H23N3O4S
SMILES:   S(CCC(NC(=O)N1CCC(CC1)C(=O)N)C(OC)=O)C
InChI:   InChI=1/C13H23N3O4S/c1-20-12(18)10(5-8-21-2)15-13(19)16-6-3-9(4-7-16)11(14)17/h9-10H,3-8H2,1-2H3,(H2,14,17)(H,15,19)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.4971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.41 g/mol  logS: -1.68758  SlogP: 0.188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853577  Sterimol/B1: 2.33489  Sterimol/B2: 2.91415  Sterimol/B3: 3.82209
  Sterimol/B4: 10.4475  Sterimol/L: 15.3915 
 
 Surface and Volume Properties
  Accessible surface: 582.902  Positive charged surface: 417.725  Negative charged surface: 165.178  Volume: 294
  Hydrophobic surface: 383.655  Hydrophilic surface: 199.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.