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CHEMDIV-ZINC06771487

 MMsINC code: MMs01019285
Type: Neutral
Formula: C17H22N4O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCCc1ccccc1)c1nc[nH]c1
InChI:   InChI=1/C17H22N4O3S/c22-17(19-9-6-14-4-2-1-3-5-14)15-7-10-21(11-8-15)25(23,24)16-12-18-13-20-16/h1-5,12-13,15H,6-11H2,(H,18,20)(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.454 g/mol  logS: -2.52472  SlogP: 1.16927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406199  Sterimol/B1: 3.71222  Sterimol/B2: 3.76516  Sterimol/B3: 3.81951
  Sterimol/B4: 4.34371  Sterimol/L: 20.7252 
 
 Surface and Volume Properties
  Accessible surface: 626.659  Positive charged surface: 414.864  Negative charged surface: 211.795  Volume: 333
  Hydrophobic surface: 470.615  Hydrophilic surface: 156.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.