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PUBCHEM-ZINC04592013

 MMsINC code: MMs03138962
Type: Neutral
Formula: C14H14BrN3O2S
SMILES:   Brc1ccc(cc1)C(=O)N(CC(=O)Nc1sccn1)CC
InChI:   InChI=1/C14H14BrN3O2S/c1-2-18(9-12(19)17-14-16-7-8-21-14)13(20)10-3-5-11(15)6-4-10/h3-8H,2,9H2,1H3,(H,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.255 g/mol  logS: -4.31042  SlogP: 3.0064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939244  Sterimol/B1: 2.53714  Sterimol/B2: 2.80071  Sterimol/B3: 3.86307
  Sterimol/B4: 11.1702  Sterimol/L: 13.4491 
 
 Surface and Volume Properties
  Accessible surface: 546.113  Positive charged surface: 271.441  Negative charged surface: 274.671  Volume: 292.5
  Hydrophobic surface: 433.203  Hydrophilic surface: 112.91
 
 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.