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PUBCHEM-ZINC00873226

 MMsINC code: MMs02740193
Type: Neutral
Formula: C23H20ClN5OS
SMILES:   Clc1cc(-n2c(nnc2SC(C(=O)Nc2ccc(cc2)C)C)-c2cccnc2)ccc1
InChI:   InChI=1/C23H20ClN5OS/c1-15-8-10-19(11-9-15)26-22(30)16(2)31-23-28-27-21(17-5-4-12-25-14-17)29(23)20-7-3-6-18(24)13-20/h3-14,16H,1-2H3,(H,26,30)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.966 g/mol  logS: -8.28376  SlogP: 5.41042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389095  Sterimol/B1: 3.56534  Sterimol/B2: 4.39635  Sterimol/B3: 5.52079
  Sterimol/B4: 5.68173  Sterimol/L: 21.3683 
 
 Surface and Volume Properties
  Accessible surface: 729.397  Positive charged surface: 387.761  Negative charged surface: 341.635  Volume: 411.875
  Hydrophobic surface: 605.059  Hydrophilic surface: 124.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.