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PUBCHEM-ZINC04209988

 MMsINC code: MMs03100528
Type: Neutral
Formula: C18H13Cl2N3O2S
SMILES:   Clc1c2c(sc1C(=O)NCC(=O)N\N=C\c1cc(Cl)ccc1)cccc2
InChI:   InChI=1/C18H13Cl2N3O2S/c19-12-5-3-4-11(8-12)9-22-23-15(24)10-21-18(25)17-16(20)13-6-1-2-7-14(13)26-17/h1-9H,10H2,(H,21,25)(H,23,24)/b22-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.293 g/mol  logS: -6.83265  SlogP: 4.0882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00122218  Sterimol/B1: 2.37479  Sterimol/B2: 2.37532  Sterimol/B3: 5.19777
  Sterimol/B4: 5.56461  Sterimol/L: 21.5309 
 
 Surface and Volume Properties
  Accessible surface: 658.111  Positive charged surface: 292.154  Negative charged surface: 360.421  Volume: 343.25
  Hydrophobic surface: 531.453  Hydrophilic surface: 126.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.