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CHEMBRIDGE-ZINC02890802

 MMsINC code: MMs00736657
Type: Neutral
Formula: C20H22N4O3S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)c1nn2c(N=C(C=C2C)C)c1
InChI:   InChI=1/C20H22N4O3S/c1-4-27-20(26)17-13-7-5-6-8-15(13)28-19(17)22-18(25)14-10-16-21-11(2)9-12(3)24(16)23-14/h9-10H,4-8H2,1-3H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -5.10243  SlogP: 4.21914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248639  Sterimol/B1: 2.12931  Sterimol/B2: 2.516  Sterimol/B3: 4.72658
  Sterimol/B4: 9.7744  Sterimol/L: 18.8454 
 
 Surface and Volume Properties
  Accessible surface: 690.215  Positive charged surface: 439.337  Negative charged surface: 250.877  Volume: 367.125
  Hydrophobic surface: 559.644  Hydrophilic surface: 130.571
 
 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.