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CHEMBRIDGE-ZINC02252409

 MMsINC code: MMs00705433
Type: Neutral
Formula: C20H23N5OS
SMILES:   Sc1nnc(n1\N=C\c1ccc(N(CC)CC)cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C20H23N5OS/c1-4-24(5-2)17-10-6-15(7-11-17)14-21-25-19(22-23-20(25)27)16-8-12-18(26-3)13-9-16/h6-14H,4-5H2,1-3H3,(H,23,27)/b21-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.504 g/mol  logS: -6.82212  SlogP: 3.9708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915037  Sterimol/B1: 2.49347  Sterimol/B2: 5.95357  Sterimol/B3: 6.60647
  Sterimol/B4: 7.90447  Sterimol/L: 15.9006 
 
 Surface and Volume Properties
  Accessible surface: 668.784  Positive charged surface: 409.167  Negative charged surface: 259.617  Volume: 374
  Hydrophobic surface: 484.887  Hydrophilic surface: 183.897
 
 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.