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IFLAB-ZINC02720655

 MMsINC code: MMs02001780
Type: Neutral
Formula: C23H22N4O2S
SMILES:   S(CC(=O)N1CCCC1)C1=Nc2c([nH]c3c2cccc3)C(=O)N1c1ccc(cc1)C
InChI:   InChI=1/C23H22N4O2S/c1-15-8-10-16(11-9-15)27-22(29)21-20(17-6-2-3-7-18(17)24-21)25-23(27)30-14-19(28)26-12-4-5-13-26/h2-3,6-11,24H,4-5,12-14H2,1H3

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Potential Energy
Epot(MMFF94)=89.9244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.521 g/mol  logS: -6.49286  SlogP: 4.47982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464642  Sterimol/B1: 2.41681  Sterimol/B2: 3.60839  Sterimol/B3: 3.6458
  Sterimol/B4: 12.9234  Sterimol/L: 16.0617 
 
 Surface and Volume Properties
  Accessible surface: 701.704  Positive charged surface: 439.752  Negative charged surface: 255.831  Volume: 393.125
  Hydrophobic surface: 577.4  Hydrophilic surface: 124.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.