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CHEMBRIDGE-ZINC00466164

 MMsINC code: MMs00624834
Type: Neutral
Formula: C14H15BrN2OS
SMILES:   Brc1ccc(cc1)Cc1sc(nc1)NC(=O)C(C)C
InChI:   InChI=1/C14H15BrN2OS/c1-9(2)13(18)17-14-16-8-12(19-14)7-10-3-5-11(15)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.257 g/mol  logS: -4.51548  SlogP: 4.09087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836223  Sterimol/B1: 2.51246  Sterimol/B2: 4.47292  Sterimol/B3: 4.48381
  Sterimol/B4: 5.19834  Sterimol/L: 16.6139 
 
 Surface and Volume Properties
  Accessible surface: 541.562  Positive charged surface: 288.209  Negative charged surface: 253.353  Volume: 282.375
  Hydrophobic surface: 446.893  Hydrophilic surface: 94.669
 
 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.