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COMGENEX-ZINC04927542

 MMsINC code: MMs01170365
Type: Neutral
Formula: C15H23N3O4S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CCC(OCC)=O)CCCC
InChI:   InChI=1/C15H23N3O4S/c1-3-5-9-18(13(20)6-7-14(21)22-4-2)11-12(19)17-15-16-8-10-23-15/h8,10H,3-7,9,11H2,1-2H3,(H,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.432 g/mol  logS: -2.66834  SlogP: 2.0536  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.058562  Sterimol/B1: 2.26262  Sterimol/B2: 3.45144  Sterimol/B3: 3.87345
  Sterimol/B4: 10.6058  Sterimol/L: 18.898 
 
 Surface and Volume Properties
  Accessible surface: 644.833  Positive charged surface: 443.678  Negative charged surface: 201.155  Volume: 323.875
  Hydrophobic surface: 456.832  Hydrophilic surface: 188.001
 
 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.