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CHEMDIV-ZINC06920173

 MMsINC code: MMs01063225
Type: Neutral
Formula: C19H26N4O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccc(OC)cc1)c1c(noc1\C=C\N(C)C)C
InChI:   InChI=1/C19H26N4O4S/c1-15-19(18(27-20-15)9-10-21(2)3)28(24,25)23-13-11-22(12-14-23)16-5-7-17(26-4)8-6-16/h5-10H,11-14H2,1-4H3/b10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.507 g/mol  logS: -2.47609  SlogP: 2.03482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155916  Sterimol/B1: 2.19888  Sterimol/B2: 2.76893  Sterimol/B3: 6.65854
  Sterimol/B4: 10.0087  Sterimol/L: 15.643 
 
 Surface and Volume Properties
  Accessible surface: 656.947  Positive charged surface: 464.212  Negative charged surface: 192.735  Volume: 378.875
  Hydrophobic surface: 562.134  Hydrophilic surface: 94.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.