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CHEMBRIDGE-ZINC02438431

MMsINC code: MMs00709115

Type: Neutral
Formula: C22H17N3OS
SMILES:   s1c2c(nc1N1NC(C)=C(Cc3c4c(ccc3)cccc4)C1=O)cccc2
InChI:   InChI=1/C22H17N3OS/c1-14-18(13-16-9-6-8-15-7-2-3-10-17(15)16)21(26)25(24-14)22-23-19-11-4-5-12-20(19)27-22/h2-12,24H,13H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=114.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.464 g/mol  logS: -6.90953  SlogP: 4.81737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731865  Sterimol/B1: 2.14389  Sterimol/B2: 3.70906  Sterimol/B3: 3.97468
  Sterimol/B4: 9.99189  Sterimol/L: 16.1655 
 
 Surface and Volume Properties
  Accessible surface: 602.423  Positive charged surface: 328.477  Negative charged surface: 265.289  Volume: 349.25
  Hydrophobic surface: 535.512  Hydrophilic surface: 66.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0

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Ions/Tautomers related molecules: no related molecules available.