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CHEMDIV-ZINC04920666

 MMsINC code: MMs00967631
Type: Neutral
Formula: C15H20N4O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1cccc(C)c1C)c1nc[nH]c1
InChI:   InChI=1/C15H20N4O2S/c1-12-4-3-5-14(13(12)2)18-6-8-19(9-7-18)22(20,21)15-10-16-11-17-15/h3-5,10-11H,6-9H2,1-2H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.417 g/mol  logS: -2.7189  SlogP: 1.53744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978561  Sterimol/B1: 3.42685  Sterimol/B2: 3.7657  Sterimol/B3: 4.30078
  Sterimol/B4: 4.86187  Sterimol/L: 14.4058 
 
 Surface and Volume Properties
  Accessible surface: 532.419  Positive charged surface: 353.28  Negative charged surface: 179.139  Volume: 295.5
  Hydrophobic surface: 405.018  Hydrophilic surface: 127.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.