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ENAMINE-ZINC05130323

 MMsINC code: MMs01592090
Type: Neutral
Formula: C19H19ClN4OS2
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)NC(C)c2sccc2)n1CC=C
InChI:   InChI=1/C19H19ClN4OS2/c1-3-10-24-18(14-6-8-15(20)9-7-14)22-23-19(24)27-12-17(25)21-13(2)16-5-4-11-26-16/h3-9,11,13H,1,10,12H2,2H3,(H,21,25)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.973 g/mol  logS: -7.49106  SlogP: 5.1774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211111  Sterimol/B1: 2.44241  Sterimol/B2: 3.67584  Sterimol/B3: 4.42421
  Sterimol/B4: 6.73617  Sterimol/L: 21.8432 
 
 Surface and Volume Properties
  Accessible surface: 683.662  Positive charged surface: 322.498  Negative charged surface: 361.165  Volume: 376.75
  Hydrophobic surface: 507.352  Hydrophilic surface: 176.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.