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ENAMINE-ZINC00948022

 MMsINC code: MMs01236462
Type: Neutral
Formula: C19H16ClN5OS2
SMILES:   Clc1c2c(sc1-c1nnc(SCC(=O)NCc3cccnc3)n1C)cccc2
InChI:   InChI=1/C19H16ClN5OS2/c1-25-18(17-16(20)13-6-2-3-7-14(13)28-17)23-24-19(25)27-11-15(26)22-10-12-5-4-8-21-9-12/h2-9H,10-11H2,1H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.956 g/mol  logS: -7.07204  SlogP: 4.7793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143395  Sterimol/B1: 2.10351  Sterimol/B2: 3.43585  Sterimol/B3: 3.79811
  Sterimol/B4: 7.35687  Sterimol/L: 22.69 
 
 Surface and Volume Properties
  Accessible surface: 680.421  Positive charged surface: 396.031  Negative charged surface: 279.104  Volume: 372.5
  Hydrophobic surface: 548.971  Hydrophilic surface: 131.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.