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IBS-ZINC02194908

 MMsINC code: MMs01798533
Type: Neutral
Formula: C27H24ClN5O2S
SMILES:   Clc1cc(N2CCN(CC2)c2nc3c(nc2C(S(=O)(=O)c2ccc(cc2)C)C#N)cccc3)
ccc1
InChI:   InChI=1/C27H24ClN5O2S/c1-19-9-11-22(12-10-19)36(34,35)25(18-29)26-27(31-24-8-3-2-7-23(24)30-26)33-15-13-32(14-16-33)21-6-4-5-20(28)17-21/h2-12,17,25H,13-16H2,1H3/t25-/m0/s1

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Potential Energy
Epot(MMFF94)=221.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.041 g/mol  logS: -6.44043  SlogP: 5.0523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100016  Sterimol/B1: 2.03728  Sterimol/B2: 4.46915  Sterimol/B3: 4.48554
  Sterimol/B4: 15.195  Sterimol/L: 15.5958 
 
 Surface and Volume Properties
  Accessible surface: 787.757  Positive charged surface: 409.86  Negative charged surface: 377.897  Volume: 467.125
  Hydrophobic surface: 650.752  Hydrophilic surface: 137.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.