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COMGENEX-ZINC04560233

 MMsINC code: MMs01146064
Type: Neutral
Formula: C15H23N3O5S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CCC(OCC)=O)CCOC)C
InChI:   InChI=1/C15H23N3O5S/c1-4-23-14(21)6-5-13(20)18(7-8-22-3)9-12(19)17-15-16-11(2)10-24-15/h10H,4-9H2,1-3H3,(H,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.431 g/mol  logS: -2.08017  SlogP: 1.20832  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.041135  Sterimol/B1: 2.47223  Sterimol/B2: 2.91589  Sterimol/B3: 3.67082
  Sterimol/B4: 10.199  Sterimol/L: 19.8121 
 
 Surface and Volume Properties
  Accessible surface: 659.223  Positive charged surface: 469.028  Negative charged surface: 190.196  Volume: 329.5
  Hydrophobic surface: 503.083  Hydrophilic surface: 156.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.