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NCID-ZINC05733678

 MMsINC code: MMs02492211
Type: Neutral
Formula: C22H23N5OS
SMILES:   S1C(c2c(n(nc2C)C(=O)Cc2ccccc2)NC1=N)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H23N5OS/c1-14-19-20(16-9-11-17(12-10-16)26(2)3)29-22(23)24-21(19)27(25-14)18(28)13-15-7-5-4-6-8-15/h4-12,20H,13H2,1-3H3,(H2,23,24)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.526 g/mol  logS: -5.82466  SlogP: 4.41876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682601  Sterimol/B1: 1.307  Sterimol/B2: 2.38811  Sterimol/B3: 5.64363
  Sterimol/B4: 9.90567  Sterimol/L: 19.8337 
 
 Surface and Volume Properties
  Accessible surface: 672.989  Positive charged surface: 439.717  Negative charged surface: 233.272  Volume: 385.375
  Hydrophobic surface: 530.595  Hydrophilic surface: 142.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.