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CHEMDIV-ZINC04146858

 MMsINC code: MMs00929395
Type: Neutral
Formula: C20H19N3O3S
SMILES:   S(=O)(=O)(n1nnc2c1cccc2)c1c2c(cccc2)c(OCCCC)cc1
InChI:   InChI=1/C20H19N3O3S/c1-2-3-14-26-19-12-13-20(16-9-5-4-8-15(16)19)27(24,25)23-18-11-7-6-10-17(18)21-22-23/h4-13H,2-3,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.456 g/mol  logS: -6.07008  SlogP: 4.0004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870139  Sterimol/B1: 3.28865  Sterimol/B2: 4.4285  Sterimol/B3: 5.28269
  Sterimol/B4: 7.26893  Sterimol/L: 17.1493 
 
 Surface and Volume Properties
  Accessible surface: 622.422  Positive charged surface: 330.566  Negative charged surface: 282.387  Volume: 346.25
  Hydrophobic surface: 494.869  Hydrophilic surface: 127.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.