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IBS-ZINC02369943

 MMsINC code: MMs01845662
Type: Neutral
Formula: C22H20ClN5O3S
SMILES:   Clc1ccc(S(=O)(=O)C(C#N)c2nc3c(nc2N2CCC(CC2)C(=O)N)cccc3)cc1
InChI:   InChI=1/C22H20ClN5O3S/c23-15-5-7-16(8-6-15)32(30,31)19(13-24)20-22(27-18-4-2-1-3-17(18)26-20)28-11-9-14(10-12-28)21(25)29/h1-8,14,19H,9-12H2,(H2,25,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.953 g/mol  logS: -4.68334  SlogP: 3.11898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11845  Sterimol/B1: 2.55234  Sterimol/B2: 3.84111  Sterimol/B3: 4.83764
  Sterimol/B4: 13.2364  Sterimol/L: 16.6049 
 
 Surface and Volume Properties
  Accessible surface: 702.264  Positive charged surface: 362.115  Negative charged surface: 340.149  Volume: 405.5
  Hydrophobic surface: 476.947  Hydrophilic surface: 225.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.