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IBS-ZINC02326963

 MMsINC code: MMs01833279
Type: Neutral
Formula: C22H23ClN4O4S
SMILES:   Clc1cc(-c2[nH]nc(c2)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3C)cc2)c(O)c
c1
InChI:   InChI=1/C22H23ClN4O4S/c1-14-4-2-3-11-27(14)32(30,31)17-8-6-16(7-9-17)24-22(29)20-13-19(25-26-20)18-12-15(23)5-10-21(18)28/h5-10,12-14,28H,2-4,11H2,1H3,(H,24,29)(H,25,26)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=117.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.969 g/mol  logS: -5.70627  SlogP: 4.2511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253536  Sterimol/B1: 3.49071  Sterimol/B2: 3.82939  Sterimol/B3: 4.22145
  Sterimol/B4: 6.65963  Sterimol/L: 22.4322 
 
 Surface and Volume Properties
  Accessible surface: 726.563  Positive charged surface: 399.756  Negative charged surface: 326.807  Volume: 410.625
  Hydrophobic surface: 528.136  Hydrophilic surface: 198.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.