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IBS-ZINC02272662

 MMsINC code: MMs01820723
Type: Neutral
Formula: C17H21N5O4S
SMILES:   S(=O)(=O)(N)c1cc(C=2NC(=O)c3n(nc(c3N=2)CCC)C)c(OCC)cc1
InChI:   InChI=1/C17H21N5O4S/c1-4-6-12-14-15(22(3)21-12)17(23)20-16(19-14)11-9-10(27(18,24)25)7-8-13(11)26-5-2/h7-9H,4-6H2,1-3H3,(H2,18,24,25)(H,19,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.452 g/mol  logS: -4.0769  SlogP: 1.59957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514143  Sterimol/B1: 2.52212  Sterimol/B2: 3.75688  Sterimol/B3: 3.76608
  Sterimol/B4: 9.0164  Sterimol/L: 15.3865 
 
 Surface and Volume Properties
  Accessible surface: 605.321  Positive charged surface: 400.449  Negative charged surface: 204.871  Volume: 343.875
  Hydrophobic surface: 349.384  Hydrophilic surface: 255.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01820725
IBS-ZINC02272662


MMs01820724
IBS-ZINC02272662