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CHEMDIV-ZINC02960731

 MMsINC code: MMs00898712
Type: Neutral
Formula: C16H18BrClN4O3S
SMILES:   Brc1cc(S(=O)(=O)N(CC(=O)NCCc2ccc(Cl)cc2)C)c(nc1)N
InChI:   InChI=1/C16H18BrClN4O3S/c1-22(26(24,25)14-8-12(17)9-21-16(14)19)10-15(23)20-7-6-11-2-4-13(18)5-3-11/h2-5,8-9H,6-7,10H2,1H3,(H2,19,21)(H,20,23)

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Potential Energy
Epot(MMFF94)=59.5909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.768 g/mol  logS: -3.89906  SlogP: 2.05907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039977  Sterimol/B1: 1.98802  Sterimol/B2: 3.58965  Sterimol/B3: 4.07161
  Sterimol/B4: 8.72157  Sterimol/L: 20.3026 
 
 Surface and Volume Properties
  Accessible surface: 662.487  Positive charged surface: 333.247  Negative charged surface: 329.24  Volume: 359.375
  Hydrophobic surface: 510.483  Hydrophilic surface: 152.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.