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NCID-ZINC01601692

 MMsINC code: MMs02254574
Type: Neutral
Formula: C23H22N6O2S
SMILES:   S(Cc1ccccc1)c1nc(nc2ncc(nc12)CN(C)c1ccc(cc1)C(OC)=O)N
InChI:   InChI=1/C23H22N6O2S/c1-29(18-10-8-16(9-11-18)22(30)31-2)13-17-12-25-20-19(26-17)21(28-23(24)27-20)32-14-15-6-4-3-5-7-15/h3-12H,13-14H2,1-2H3,(H2,24,25,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.535 g/mol  logS: -6.47714  SlogP: 4.2501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542027  Sterimol/B1: 2.40175  Sterimol/B2: 3.7393  Sterimol/B3: 4.27007
  Sterimol/B4: 9.51445  Sterimol/L: 21.4509 
 
 Surface and Volume Properties
  Accessible surface: 755.297  Positive charged surface: 513.023  Negative charged surface: 242.274  Volume: 414.25
  Hydrophobic surface: 529.575  Hydrophilic surface: 225.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.