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ENAMINE-ZINC02964043

 MMsINC code: MMs01288740
Type: Neutral
Formula: C29H26BrN3O2S
SMILES:   Brc1ccc(\N=C/2\Oc3cc(N(CC)CC)ccc3C=C\2c2scc(n2)-c2ccc(OC)cc2
)cc1
InChI:   InChI=1/C29H26BrN3O2S/c1-4-33(5-2)23-13-6-20-16-25(28(35-27(20)17-23)31-22-11-9-21(30)10-12-22)29-32-26(18-36-29)19-7-14-24(34-3)15-8-19/h6-18H,4-5H2,1-3H3/b31-28-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 560.516 g/mol  logS: -9.28635  SlogP: 8.0906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226425  Sterimol/B1: 2.49833  Sterimol/B2: 2.74088  Sterimol/B3: 4.3267
  Sterimol/B4: 13.168  Sterimol/L: 21.3564 
 
 Surface and Volume Properties
  Accessible surface: 838.852  Positive charged surface: 471.868  Negative charged surface: 366.984  Volume: 498.375
  Hydrophobic surface: 751.278  Hydrophilic surface: 87.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.