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COMGENEX-ZINC00326739

 MMsINC code: MMs01123425
Type: Neutral
Formula: C13H19N3O2S
SMILES:   s1ccnc1NC(=O)CN(CC1CC1)C(=O)C(C)C
InChI:   InChI=1/C13H19N3O2S/c1-9(2)12(18)16(7-10-3-4-10)8-11(17)15-13-14-5-6-19-13/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,14,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.38 g/mol  logS: -2.16453  SlogP: 1.9762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899331  Sterimol/B1: 1.969  Sterimol/B2: 3.23753  Sterimol/B3: 3.82399
  Sterimol/B4: 8.66189  Sterimol/L: 14.6842 
 
 Surface and Volume Properties
  Accessible surface: 522.531  Positive charged surface: 343.212  Negative charged surface: 179.319  Volume: 270.875
  Hydrophobic surface: 354.096  Hydrophilic surface: 168.435
 
 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.