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VITASM-ZINC04739514

MMsINC code: MMs03962989

Type: Neutral
Formula: C21H21N3O3S
SMILES:   s1c2c(CCCC2)c(C(OC)=O)c1\N=C\c1c(nn(c1O)-c1ccccc1)C
InChI:   InChI=1/C21H21N3O3S/c1-13-16(20(25)24(23-13)14-8-4-3-5-9-14)12-22-19-18(21(26)27-2)15-10-6-7-11-17(15)28-19/h3-5,8-9,12,25H,6-7,10-11H2,1-2H3/b22-12+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=106.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -5.16178  SlogP: 4.36376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249042  Sterimol/B1: 2.05187  Sterimol/B2: 3.10885  Sterimol/B3: 3.27568
  Sterimol/B4: 10.1352  Sterimol/L: 18.6998 
 
 Surface and Volume Properties
  Accessible surface: 667.263  Positive charged surface: 425.722  Negative charged surface: 241.541  Volume: 370.5
  Hydrophobic surface: 586.077  Hydrophilic surface: 81.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.