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PUBCHEM-ZINC00661882

 MMsINC code: MMs02722586
Type: Neutral
Formula: C20H20ClN3OS
SMILES:   Clc1ccc(NC(=O)c2sc3nc4CCC(Cc4cc3c2N)CC)cc1
InChI:   InChI=1/C20H20ClN3OS/c1-2-11-3-8-16-12(9-11)10-15-17(22)18(26-20(15)24-16)19(25)23-14-6-4-13(21)5-7-14/h4-7,10-11H,2-3,8-9,22H2,1H3,(H,23,25)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.919 g/mol  logS: -7.089  SlogP: 5.29904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179828  Sterimol/B1: 2.50693  Sterimol/B2: 2.5202  Sterimol/B3: 4.08518
  Sterimol/B4: 6.17937  Sterimol/L: 21.2401 
 
 Surface and Volume Properties
  Accessible surface: 634.325  Positive charged surface: 354.368  Negative charged surface: 273.848  Volume: 350.375
  Hydrophobic surface: 511.498  Hydrophilic surface: 122.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.