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PUBCHEM-ZINC06092812

MMsINC code: MMs03538971

Type: Neutral
Formula: C18H13Cl2N3OS
SMILES:   Clc1ccc(cc1)C1=NCC(=O)N(c2c1cc(Cl)cc2)CCN=C=S
InChI:   InChI=1/C18H13Cl2N3OS/c19-13-3-1-12(2-4-13)18-15-9-14(20)5-6-16(15)23(8-7-21-11-25)17(24)10-22-18/h1-6,9H,7-8,10H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=122.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.294 g/mol  logS: -6.42005  SlogP: 4.2802  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.283765  Sterimol/B1: 3.53261  Sterimol/B2: 6.11391  Sterimol/B3: 6.27589
  Sterimol/B4: 6.83421  Sterimol/L: 15.2735 
 
 Surface and Volume Properties
  Accessible surface: 604.944  Positive charged surface: 249.031  Negative charged surface: 355.913  Volume: 334.875
  Hydrophobic surface: 443.728  Hydrophilic surface: 161.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.