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IBS-ZINC02331699

 MMsINC code: MMs01834659
Type: Neutral
Formula: C21H22ClN5O2S
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)NN\C(=C/C)\c2ccc(O)cc2)n1CC
InChI:   InChI=1/C21H22ClN5O2S/c1-3-18(14-7-11-17(28)12-8-14)23-24-19(29)13-30-21-26-25-20(27(21)4-2)15-5-9-16(22)10-6-15/h3,5-12,23,28H,4,13H2,1-2H3,(H,24,29)/b18-3+

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Potential Energy
Epot(MMFF94)=118.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.959 g/mol  logS: -7.10223  SlogP: 4.3643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159441  Sterimol/B1: 2.28879  Sterimol/B2: 2.51334  Sterimol/B3: 4.45953
  Sterimol/B4: 7.88127  Sterimol/L: 24.5677 
 
 Surface and Volume Properties
  Accessible surface: 737.119  Positive charged surface: 392.342  Negative charged surface: 344.777  Volume: 406.875
  Hydrophobic surface: 524.55  Hydrophilic surface: 212.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.