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COMGENEX-ZINC04461133

MMsINC code: MMs01140774

Type: Neutral
Formula: C17H26N2O4S
SMILES:   s1cc(nc1CN(C(=O)CCC1CCCC1)CCOC)C(OC)=O
InChI:   InChI=1/C17H26N2O4S/c1-22-10-9-19(16(20)8-7-13-5-3-4-6-13)11-15-18-14(12-24-15)17(21)23-2/h12-13H,3-11H2,1-2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=66.6653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.471 g/mol  logS: -3.48695  SlogP: 3.1415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622913  Sterimol/B1: 2.19313  Sterimol/B2: 2.51228  Sterimol/B3: 4.2821
  Sterimol/B4: 9.10154  Sterimol/L: 16.0564 
 
 Surface and Volume Properties
  Accessible surface: 639.365  Positive charged surface: 491.458  Negative charged surface: 147.907  Volume: 344.125
  Hydrophobic surface: 557.553  Hydrophilic surface: 81.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.