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ENAMINE-ZINC03286443

 MMsINC code: MMs01350726
Type: Neutral
Formula: C27H28ClNO4S
SMILES:   Clc1ccc(cc1)COC(=O)C1N(S(=O)(=O)c2c(C)c(cc(C)c2C)C)Cc2c(C1)c
ccc2
InChI:   InChI=1/C27H28ClNO4S/c1-17-13-18(2)20(4)26(19(17)3)34(31,32)29-15-23-8-6-5-7-22(23)14-25(29)27(30)33-16-21-9-11-24(28)12-10-21/h5-13,25H,14-16H2,1-4H3/t25-/m0/s1

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Potential Energy
Epot(MMFF94)=164.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.043 g/mol  logS: -7.42935  SlogP: 5.96545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228876  Sterimol/B1: 2.00358  Sterimol/B2: 3.72726  Sterimol/B3: 7.54775
  Sterimol/B4: 8.66932  Sterimol/L: 17.01 
 
 Surface and Volume Properties
  Accessible surface: 733.36  Positive charged surface: 397.761  Negative charged surface: 335.6  Volume: 452.875
  Hydrophobic surface: 685.528  Hydrophilic surface: 47.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.