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IBS-ZINC02364883

 MMsINC code: MMs01844352
Type: Neutral
Formula: C21H21ClN4O4S
SMILES:   Clc1cc(-c2[nH]nc(c2)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(O)cc
1
InChI:   InChI=1/C21H21ClN4O4S/c22-14-4-9-20(27)17(12-14)18-13-19(25-24-18)21(28)23-15-5-7-16(8-6-15)31(29,30)26-10-2-1-3-11-26/h4-9,12-13,27H,1-3,10-11H2,(H,23,28)(H,24,25)

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Potential Energy
Epot(MMFF94)=80.2199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.942 g/mol  logS: -5.37906  SlogP: 3.8626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250421  Sterimol/B1: 3.46557  Sterimol/B2: 4.47523  Sterimol/B3: 4.86475
  Sterimol/B4: 5.2359  Sterimol/L: 22.4135 
 
 Surface and Volume Properties
  Accessible surface: 715.162  Positive charged surface: 390.442  Negative charged surface: 324.72  Volume: 396.875
  Hydrophobic surface: 526.082  Hydrophilic surface: 189.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.