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COMGENEX-ZINC06834227

 MMsINC code: MMs01213383
Type: Neutral
Formula: C18H28N2O3S
SMILES:   s1cc(nc1CN(C(=O)C1CCCCC1)CCCCC)C(OC)=O
InChI:   InChI=1/C18H28N2O3S/c1-3-4-8-11-20(17(21)14-9-6-5-7-10-14)12-16-19-15(13-24-16)18(22)23-2/h13-14H,3-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.499 g/mol  logS: -4.07506  SlogP: 4.2952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966631  Sterimol/B1: 3.14385  Sterimol/B2: 3.65389  Sterimol/B3: 4.21862
  Sterimol/B4: 8.87846  Sterimol/L: 17.6354 
 
 Surface and Volume Properties
  Accessible surface: 650.177  Positive charged surface: 468.774  Negative charged surface: 181.403  Volume: 348.5
  Hydrophobic surface: 549.666  Hydrophilic surface: 100.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.