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CHEMDIV-ZINC04911704

 MMsINC code: MMs00964989
Type: Neutral
Formula: C23H22N4OS
SMILES:   S(Cc1ccc(cc1)C(=O)NCC(C)c1ccccc1)c1[nH]c2c(n1)cncc2
InChI:   InChI=1/C23H22N4OS/c1-16(18-5-3-2-4-6-18)13-25-22(28)19-9-7-17(8-10-19)15-29-23-26-20-11-12-24-14-21(20)27-23/h2-12,14,16H,13,15H2,1H3,(H,25,28)(H,26,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.522 g/mol  logS: -6.11475  SlogP: 5.0501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298496  Sterimol/B1: 2.40349  Sterimol/B2: 2.90979  Sterimol/B3: 4.79845
  Sterimol/B4: 6.46274  Sterimol/L: 24.807 
 
 Surface and Volume Properties
  Accessible surface: 717.195  Positive charged surface: 443.903  Negative charged surface: 273.293  Volume: 389.875
  Hydrophobic surface: 551.338  Hydrophilic surface: 165.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00964990
CHEMDIV-ZINC04911704