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AURORAFEINCHEMIE-ZINC03451242

 MMsINC code: MMs00456349
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-/m0/s1

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Potential Energy
Epot(MMFF94)=64.576 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: 0.0402476  Sterimol/B1: 2.34885  Sterimol/B2: 2.63664  Sterimol/B3: 3.83976
  Sterimol/B4: 10.3394  Sterimol/L: 17.373 
 
 Surface and Volume Properties
  Accessible surface: 632.938  Positive charged surface: 332.649  Negative charged surface: 300.289  Volume: 333.875
  Hydrophobic surface: 522.094  Hydrophilic surface: 110.844
 
 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.