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IBS-ZINC04363907

 MMsINC code: MMs01885580
Type: Neutral
Formula: C25H24N2OS
SMILES:   s1cccc1C1=NN2C(C1)c1c(OC23CCC(CC3)c2ccccc2)cccc1
InChI:   InChI=1/C25H24N2OS/c1-2-7-18(8-3-1)19-12-14-25(15-13-19)27-22(20-9-4-5-10-23(20)28-25)17-21(26-27)24-11-6-16-29-24/h1-11,16,19,22H,12-15,17H2/t19-,22-,25+/m0/s1

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Potential Energy
Epot(MMFF94)=106.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.546 g/mol  logS: -6.39124  SlogP: 6.4412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643937  Sterimol/B1: 2.73589  Sterimol/B2: 3.9656  Sterimol/B3: 5.15192
  Sterimol/B4: 7.75192  Sterimol/L: 18.9804 
 
 Surface and Volume Properties
  Accessible surface: 668.057  Positive charged surface: 381.454  Negative charged surface: 286.603  Volume: 392.125
  Hydrophobic surface: 652.596  Hydrophilic surface: 15.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.