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PUBCHEM-ZINC06506286

 MMsINC code: MMs03775320
Type: Neutral
Formula: C17H17BrN4OS
SMILES:   Brc1cc(cnc1)C(=O)NC(CCSC)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C17H17BrN4OS/c1-24-7-6-15(16-20-13-4-2-3-5-14(13)21-16)22-17(23)11-8-12(18)10-19-9-11/h2-5,8-10,15H,6-7H2,1H3,(H,20,21)(H,22,23)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.32 g/mol  logS: -4.57633  SlogP: 4.0401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088676  Sterimol/B1: 2.35495  Sterimol/B2: 3.46916  Sterimol/B3: 4.37062
  Sterimol/B4: 10.3475  Sterimol/L: 17.1988 
 
 Surface and Volume Properties
  Accessible surface: 636.301  Positive charged surface: 341.919  Negative charged surface: 294.382  Volume: 337.5
  Hydrophobic surface: 516.674  Hydrophilic surface: 119.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.