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PEAKDALE-ZINC01495593

 MMsINC code: MMs02609482
Type: Neutral
Formula: C15H18N4OS
SMILES:   S(c1cc(NC(=O)N(C)C)ccc1)c1nc(cc(n1)C)C
InChI:   InChI=1/C15H18N4OS/c1-10-8-11(2)17-14(16-10)21-13-7-5-6-12(9-13)18-15(20)19(3)4/h5-9H,1-4H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.402 g/mol  logS: -4.29884  SlogP: 3.33814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951618  Sterimol/B1: 2.12234  Sterimol/B2: 3.81974  Sterimol/B3: 5.9015
  Sterimol/B4: 6.82605  Sterimol/L: 16.6976 
 
 Surface and Volume Properties
  Accessible surface: 565.049  Positive charged surface: 388.788  Negative charged surface: 176.261  Volume: 290.625
  Hydrophobic surface: 471.096  Hydrophilic surface: 93.953
 
 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.