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PUBCHEM-ZINC05987995

 MMsINC code: MMs03479082
Type: Neutral
Formula: C13H14BrCl3N2O3S
SMILES:   Brc1ccc(cc1)C(=O)NC(NC1CCS(=O)(=O)C1)C(Cl)(Cl)Cl
InChI:   InChI=1/C13H14BrCl3N2O3S/c14-9-3-1-8(2-4-9)11(20)19-12(13(15,16)17)18-10-5-6-23(21,22)7-10/h1-4,10,12,18H,5-7H2,(H,19,20)/t10-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=65.1375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.595 g/mol  logS: -5.13861  SlogP: 3.0718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100083  Sterimol/B1: 2.46613  Sterimol/B2: 3.24644  Sterimol/B3: 4.62928
  Sterimol/B4: 6.94402  Sterimol/L: 16.9801 
 
 Surface and Volume Properties
  Accessible surface: 597.265  Positive charged surface: 179.294  Negative charged surface: 417.971  Volume: 328.75
  Hydrophobic surface: 343.127  Hydrophilic surface: 254.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.