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CHEMBLOCK-ZINC03672366

 MMsINC code: MMs00540295
Type: Neutral
Formula: C14H13BrN2OS
SMILES:   Brc1cc(cnc1)C(=O)NCCSc1ccccc1
InChI:   InChI=1/C14H13BrN2OS/c15-12-8-11(9-16-10-12)14(18)17-6-7-19-13-4-2-1-3-5-13/h1-5,8-10H,6-7H2,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.241 g/mol  logS: -4.179  SlogP: 3.3662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00506047  Sterimol/B1: 2.37342  Sterimol/B2: 2.37737  Sterimol/B3: 3.0368
  Sterimol/B4: 5.18549  Sterimol/L: 18.8315 
 
 Surface and Volume Properties
  Accessible surface: 546.262  Positive charged surface: 274.149  Negative charged surface: 272.113  Volume: 277.125
  Hydrophobic surface: 451.42  Hydrophilic surface: 94.842
 
 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.