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ENAMINE-ZINC03418212

 MMsINC code: MMs01430271
Type: Neutral
Formula: C20H20BrN3OS
SMILES:   Brc1ccc(SCCNC(=O)c2c(n(nc2C)-c2ccccc2)C)cc1
InChI:   InChI=1/C20H20BrN3OS/c1-14-19(15(2)24(23-14)17-6-4-3-5-7-17)20(25)22-12-13-26-18-10-8-16(21)9-11-18/h3-11H,12-13H2,1-2H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.37 g/mol  logS: -6.21783  SlogP: 4.77374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077439  Sterimol/B1: 2.10511  Sterimol/B2: 2.26577  Sterimol/B3: 5.90301
  Sterimol/B4: 8.18799  Sterimol/L: 20.3522 
 
 Surface and Volume Properties
  Accessible surface: 691.374  Positive charged surface: 332.131  Negative charged surface: 359.243  Volume: 373.5
  Hydrophobic surface: 601.327  Hydrophilic surface: 90.047
 
 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.