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IBS-ZINC02277915

 MMsINC code: MMs01822246
Type: Neutral
Formula: C19H25N5O4S
SMILES:   S(=O)(=O)(N(C)C)c1cc(C=2NC(=O)c3n(nc(c3N=2)CCC)C)c(OCC)cc1
InChI:   InChI=1/C19H25N5O4S/c1-6-8-14-16-17(24(5)22-14)19(25)21-18(20-16)13-11-12(29(26,27)23(3)4)9-10-15(13)28-7-2/h9-11H,6-8H2,1-5H3,(H,20,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.506 g/mol  logS: -3.76385  SlogP: 2.20247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651216  Sterimol/B1: 2.51534  Sterimol/B2: 4.00247  Sterimol/B3: 4.68656
  Sterimol/B4: 8.86928  Sterimol/L: 16.5749 
 
 Surface and Volume Properties
  Accessible surface: 648.566  Positive charged surface: 470.64  Negative charged surface: 177.926  Volume: 383.875
  Hydrophobic surface: 467.793  Hydrophilic surface: 180.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.