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ASINEX-ZINC06681673

 MMsINC code: MMs00445147
Type: Neutral
Formula: C14H21N3O5S2
SMILES:   s1cc(S(=O)(=O)N2CCN(CC2)C(OCC)=O)cc1C(=O)NCC
InChI:   InChI=1/C14H21N3O5S2/c1-3-15-13(18)12-9-11(10-23-12)24(20,21)17-7-5-16(6-8-17)14(19)22-4-2/h9-10H,3-8H2,1-2H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.47 g/mol  logS: -2.1979  SlogP: 0.9606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546021  Sterimol/B1: 2.50439  Sterimol/B2: 3.4899  Sterimol/B3: 5.10023
  Sterimol/B4: 7.25678  Sterimol/L: 18.6646 
 
 Surface and Volume Properties
  Accessible surface: 622.26  Positive charged surface: 401.914  Negative charged surface: 220.345  Volume: 323.5
  Hydrophobic surface: 439.427  Hydrophilic surface: 182.833
 
 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.