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ENAMINE-ZINC03544730

 MMsINC code: MMs01500141
Type: Neutral
Formula: C24H28N2O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(C(OC(C(=O)N2CCc3c2cccc3)C)=O)c(cc1)C
InChI:   InChI=1/C24H28N2O5S/c1-17-10-11-20(32(29,30)25-13-6-3-7-14-25)16-21(17)24(28)31-18(2)23(27)26-15-12-19-8-4-5-9-22(19)26/h4-5,8-11,16,18H,3,6-7,12-15H2,1-2H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=95.9955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.563 g/mol  logS: -5.30976  SlogP: 3.30419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597087  Sterimol/B1: 2.22602  Sterimol/B2: 4.21964  Sterimol/B3: 4.22146
  Sterimol/B4: 10.451  Sterimol/L: 19.3088 
 
 Surface and Volume Properties
  Accessible surface: 740.251  Positive charged surface: 466.903  Negative charged surface: 273.348  Volume: 423.625
  Hydrophobic surface: 622.624  Hydrophilic surface: 117.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.