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ENAMINE-ZINC03216504

 MMsINC code: MMs01310405
Type: Neutral
Formula: C29H31N5O5S
SMILES:   S(=O)(=O)(N(C)C=1C(=O)N(N(C)C=1C)c1ccccc1)c1cc(ccc1)C(=O)Nc1
ccccc1N1CCOCC1
InChI:   InChI=1/C29H31N5O5S/c1-21-27(29(36)34(31(21)2)23-11-5-4-6-12-23)32(3)40(37,38)24-13-9-10-22(20-24)28(35)30-25-14-7-8-15-26(25)33-16-18-39-19-17-33/h4-15,20H,16-19H2,1-3H3,(H,30,35)

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Potential Energy
Epot(MMFF94)=287.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 561.663 g/mol  logS: -5.94375  SlogP: 3.5211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138481  Sterimol/B1: 3.48567  Sterimol/B2: 4.65568  Sterimol/B3: 6.46822
  Sterimol/B4: 9.33127  Sterimol/L: 17.2381 
 
 Surface and Volume Properties
  Accessible surface: 825.453  Positive charged surface: 534.827  Negative charged surface: 290.626  Volume: 513.5
  Hydrophobic surface: 715.347  Hydrophilic surface: 110.106
 
 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: 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.