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IBS-ZINC02408902

 MMsINC code: MMs01854522
Type: Neutral
Formula: C18H11Cl2N3O2S
SMILES:   Clc1c(NC(=O)CSc2ncnc3c2oc2c3cccc2)cccc1Cl
InChI:   InChI=1/C18H11Cl2N3O2S/c19-11-5-3-6-12(15(11)20)23-14(24)8-26-18-17-16(21-9-22-18)10-4-1-2-7-13(10)25-17/h1-7,9H,8H2,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.277 g/mol  logS: -8.34622  SlogP: 5.4136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00891135  Sterimol/B1: 2.83626  Sterimol/B2: 3.24616  Sterimol/B3: 4.13235
  Sterimol/B4: 5.79948  Sterimol/L: 20.5184 
 
 Surface and Volume Properties
  Accessible surface: 626.846  Positive charged surface: 302.959  Negative charged surface: 318.043  Volume: 332.125
  Hydrophobic surface: 481.9  Hydrophilic surface: 144.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.