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COMGENEX-ZINC00326836

 MMsINC code: MMs01123446
Type: Neutral
Formula: C15H23N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CCCC1)C(C)(C)C
InChI:   InChI=1/C15H23N3O2S/c1-15(2,3)18(13(20)11-6-4-5-7-11)10-12(19)17-14-16-8-9-21-14/h8-9,11H,4-7,10H2,1-3H3,(H,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.434 g/mol  logS: -3.44585  SlogP: 2.8989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1712  Sterimol/B1: 2.4565  Sterimol/B2: 2.57598  Sterimol/B3: 4.44048
  Sterimol/B4: 9.16304  Sterimol/L: 13.1791 
 
 Surface and Volume Properties
  Accessible surface: 526.806  Positive charged surface: 363.862  Negative charged surface: 162.945  Volume: 299.5
  Hydrophobic surface: 412.866  Hydrophilic surface: 113.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.