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CHEMDIV-ZINC06781313

 MMsINC code: MMs01021711
Type: Neutral
Formula: C14H16BrN5O3S
SMILES:   Brc1cc(S(=O)(=O)N(CC(=O)Nc2ncc(cc2)C)C)c(nc1)N
InChI:   InChI=1/C14H16BrN5O3S/c1-9-3-4-12(17-6-9)19-13(21)8-20(2)24(22,23)11-5-10(15)7-18-14(11)16/h3-7H,8H2,1-2H3,(H2,16,18)(H,17,19,21)

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Potential Energy
Epot(MMFF94)=78.9848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.284 g/mol  logS: -2.37285  SlogP: 1.38892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995321  Sterimol/B1: 3.27613  Sterimol/B2: 4.36766  Sterimol/B3: 5.47192
  Sterimol/B4: 6.18244  Sterimol/L: 14.3001 
 
 Surface and Volume Properties
  Accessible surface: 569.736  Positive charged surface: 327.534  Negative charged surface: 242.202  Volume: 319.75
  Hydrophobic surface: 439.085  Hydrophilic surface: 130.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.