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PUBCHEM-ZINC00961217

 MMsINC code: MMs02744761
Type: Neutral
Formula: C14H14BrN3O2S
SMILES:   Brc1ccc(cc1)C(=O)N(Cc1scc(n1)C(=O)NC)C
InChI:   InChI=1/C14H14BrN3O2S/c1-16-13(19)11-8-21-12(17-11)7-18(2)14(20)9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.255 g/mol  logS: -3.28381  SlogP: 2.8038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06548  Sterimol/B1: 2.81876  Sterimol/B2: 3.38076  Sterimol/B3: 3.89636
  Sterimol/B4: 7.30491  Sterimol/L: 16.2698 
 
 Surface and Volume Properties
  Accessible surface: 560.72  Positive charged surface: 305.889  Negative charged surface: 254.831  Volume: 295.875
  Hydrophobic surface: 470.653  Hydrophilic surface: 90.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.