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ENAMINE-ZINC03323321

 MMsINC code: MMs01371468
Type: Neutral
Formula: C25H20BrN3O4S2
SMILES:   Brc1cc(ccc1)-c1nc(sc1)NC(=O)c1cc(S(=O)(=O)N2CCc3c2cccc3)ccc1
OC
InChI:   InChI=1/C25H20BrN3O4S2/c1-33-23-10-9-19(35(31,32)29-12-11-16-5-2-3-8-22(16)29)14-20(23)24(30)28-25-27-21(15-34-25)17-6-4-7-18(26)13-17/h2-10,13-15H,11-12H2,1H3,(H,27,28,30)

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Potential Energy
Epot(MMFF94)=121.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 570.488 g/mol  logS: -8.28348  SlogP: 5.58487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420065  Sterimol/B1: 2.32925  Sterimol/B2: 3.13771  Sterimol/B3: 5.15665
  Sterimol/B4: 11.1628  Sterimol/L: 22.1188 
 
 Surface and Volume Properties
  Accessible surface: 796.863  Positive charged surface: 401.858  Negative charged surface: 395.005  Volume: 462.125
  Hydrophobic surface: 686.75  Hydrophilic surface: 110.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.