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CHEMDIV-ZINC06768230

 MMsINC code: MMs01017711
Type: Neutral
Formula: C19H25N5O3S
SMILES:   s1c(nnc1NC(=O)Nc1ccccc1C(OCC)=O)N(C)C1CCCCC1
InChI:   InChI=1/C19H25N5O3S/c1-3-27-16(25)14-11-7-8-12-15(14)20-17(26)21-18-22-23-19(28-18)24(2)13-9-5-4-6-10-13/h7-8,11-13H,3-6,9-10H2,1-2H3,(H2,20,21,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.507 g/mol  logS: -5.89949  SlogP: 4.1277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354499  Sterimol/B1: 2.53316  Sterimol/B2: 3.16968  Sterimol/B3: 4.81706
  Sterimol/B4: 8.34127  Sterimol/L: 21.048 
 
 Surface and Volume Properties
  Accessible surface: 700.42  Positive charged surface: 477.383  Negative charged surface: 223.037  Volume: 376.75
  Hydrophobic surface: 544.501  Hydrophilic surface: 155.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.