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OTAVA-ZINC02888084

 MMsINC code: MMs02580868
Type: Neutral
Formula: C25H25BrN2O5S
SMILES:   Brc1ccc(NC(=O)C(Oc2ccc(cc2)C(=O)Nc2sc(C)c(C)c2C(OCC)=O)C)cc1
InChI:   InChI=1/C25H25BrN2O5S/c1-5-32-25(31)21-14(2)16(4)34-24(21)28-23(30)17-6-12-20(13-7-17)33-15(3)22(29)27-19-10-8-18(26)9-11-19/h6-13,15H,5H2,1-4H3,(H,27,29)(H,28,30)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=140.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 545.454 g/mol  logS: -7.96709  SlogP: 5.96244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337212  Sterimol/B1: 2.55786  Sterimol/B2: 2.83312  Sterimol/B3: 5.7056
  Sterimol/B4: 9.97677  Sterimol/L: 24.1156 
 
 Surface and Volume Properties
  Accessible surface: 840.793  Positive charged surface: 422.417  Negative charged surface: 418.375  Volume: 465.625
  Hydrophobic surface: 692.771  Hydrophilic surface: 148.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.