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PUBCHEM-ZINC00633910

 MMsINC code: MMs02716875
Type: Neutral
Formula: C20H20Cl2N4O2S
SMILES:   Clc1cc(ccc1Cl)CSc1nnc(n1C)CNC(=O)Cc1ccc(OC)cc1
InChI:   InChI=1/C20H20Cl2N4O2S/c1-26-18(11-23-19(27)10-13-3-6-15(28-2)7-4-13)24-25-20(26)29-12-14-5-8-16(21)17(22)9-14/h3-9H,10-12H2,1-2H3,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.378 g/mol  logS: -6.59471  SlogP: 5.17367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333821  Sterimol/B1: 2.08984  Sterimol/B2: 2.72226  Sterimol/B3: 5.44318
  Sterimol/B4: 6.276  Sterimol/L: 25.4944 
 
 Surface and Volume Properties
  Accessible surface: 742.923  Positive charged surface: 423.138  Negative charged surface: 319.785  Volume: 396.25
  Hydrophobic surface: 608.052  Hydrophilic surface: 134.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.