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PUBCHEM-ZINC06252699

 MMsINC code: MMs03640017
Type: Neutral
Formula: C20H19ClN4S
SMILES:   Clc1ccc(cc1)Cn1nc(NC(=S)N2CCc3c(C2)cccc3)cc1
InChI:   InChI=1/C20H19ClN4S/c21-18-7-5-15(6-8-18)13-25-12-10-19(23-25)22-20(26)24-11-9-16-3-1-2-4-17(16)14-24/h1-8,10,12H,9,11,13-14H2,(H,22,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.919 g/mol  logS: -5.87105  SlogP: 4.87267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467803  Sterimol/B1: 3.14307  Sterimol/B2: 3.8176  Sterimol/B3: 4.45782
  Sterimol/B4: 7.23753  Sterimol/L: 17.6461 
 
 Surface and Volume Properties
  Accessible surface: 643.256  Positive charged surface: 342.947  Negative charged surface: 300.309  Volume: 355.875
  Hydrophobic surface: 531.39  Hydrophilic surface: 111.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.