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COMGENEX-ZINC00326840

 MMsINC code: MMs01123447
Type: Neutral
Formula: C15H23N3O2S
SMILES:   s1ccnc1NC(=O)CN(CC1CCCCC1)C(=O)CC
InChI:   InChI=1/C15H23N3O2S/c1-2-14(20)18(10-12-6-4-3-5-7-12)11-13(19)17-15-16-8-9-21-15/h8-9,12H,2-7,10-11H2,1H3,(H,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.434 g/mol  logS: -3.50842  SlogP: 2.9005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111964  Sterimol/B1: 2.04558  Sterimol/B2: 3.7052  Sterimol/B3: 3.99264
  Sterimol/B4: 8.72134  Sterimol/L: 15.6092 
 
 Surface and Volume Properties
  Accessible surface: 565.015  Positive charged surface: 395.539  Negative charged surface: 169.476  Volume: 298.75
  Hydrophobic surface: 452.989  Hydrophilic surface: 112.026
 
 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.