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COMGENEX-ZINC00326844

 MMsINC code: MMs01123449
Type: Neutral
Formula: C15H24N4O2S
SMILES:   s1ccnc1NC(=O)CN(CC1CCCCC1)C(=O)N(C)C
InChI:   InChI=1/C15H24N4O2S/c1-18(2)15(21)19(10-12-6-4-3-5-7-12)11-13(20)17-14-16-8-9-22-14/h8-9,12H,3-7,10-11H2,1-2H3,(H,16,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.449 g/mol  logS: -3.03452  SlogP: 2.6455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116484  Sterimol/B1: 2.2242  Sterimol/B2: 3.78753  Sterimol/B3: 3.89136
  Sterimol/B4: 7.91769  Sterimol/L: 16.099 
 
 Surface and Volume Properties
  Accessible surface: 561.632  Positive charged surface: 422.887  Negative charged surface: 138.745  Volume: 306.625
  Hydrophobic surface: 474.947  Hydrophilic surface: 86.685
 
 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.