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PEAKDALE-ZINC01739805

 MMsINC code: MMs02614695
Type: Neutral
Formula: C19H23N5O4S
SMILES:   S(=O)(=O)(C)c1ccc(cc1)CN1C(NCCCn2ccnc2)=CC(=O)N(C)C1=O
InChI:   InChI=1/C19H23N5O4S/c1-22-18(25)12-17(21-8-3-10-23-11-9-20-14-23)24(19(22)26)13-15-4-6-16(7-5-15)29(2,27)28/h4-7,9,11-12,14,21H,3,8,10,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.49 g/mol  logS: -2.7257  SlogP: 1.7347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599278  Sterimol/B1: 2.14435  Sterimol/B2: 3.66373  Sterimol/B3: 3.83752
  Sterimol/B4: 10.2017  Sterimol/L: 19.0983 
 
 Surface and Volume Properties
  Accessible surface: 677.496  Positive charged surface: 443.144  Negative charged surface: 234.352  Volume: 379
  Hydrophobic surface: 479.534  Hydrophilic surface: 197.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.