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ENAMINE-ZINC03300784

 MMsINC code: MMs01358447
Type: Neutral
Formula: C25H30BrN3O4S
SMILES:   Brc1ccc(cc1)\C=C/1\S\C(\N(CC(=O)NC(=O)NC2CCCCC2)C\1=O)=C\C(=
O)C(C)(C)C
InChI:   InChI=1/C25H30BrN3O4S/c1-25(2,3)20(30)14-22-29(15-21(31)28-24(33)27-18-7-5-4-6-8-18)23(32)19(34-22)13-16-9-11-17(26)12-10-16/h9-14,18H,4-8,15H2,1-3H3,(H2,27,28,31,33)/b19-13-,22-14+

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Potential Energy
Epot(MMFF94)=263.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.502 g/mol  logS: -7.07538  SlogP: 4.9805  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0693859  Sterimol/B1: 2.4583  Sterimol/B2: 3.75176  Sterimol/B3: 6.81858
  Sterimol/B4: 7.00358  Sterimol/L: 22.1276 
 
 Surface and Volume Properties
  Accessible surface: 760.109  Positive charged surface: 443.86  Negative charged surface: 316.249  Volume: 466.25
  Hydrophobic surface: 577.382  Hydrophilic surface: 182.727
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.