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CHEMDIV-ZINC03006924

 MMsINC code: MMs00901006
Type: Neutral
Formula: C28H37N3O5S2
SMILES:   s1c2c(CCN(C2)C)c(C(OCC)=O)c1NC(=O)c1ccc(S(=O)(=O)N2CC3(CC(CC
2C3)(C)C)C)cc1
InChI:   InChI=1/C28H37N3O5S2/c1-6-36-26(33)23-21-11-12-30(5)15-22(21)37-25(23)29-24(32)18-7-9-20(10-8-18)38(34,35)31-17-28(4)14-19(31)13-27(2,3)16-28/h7-10,19H,6,11-17H2,1-5H3,(H,29,32)/t19-,28-/m0/s1

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Potential Energy
Epot(MMFF94)=145.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 559.752 g/mol  logS: -6.56392  SlogP: 5.02067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770534  Sterimol/B1: 2.49785  Sterimol/B2: 4.34168  Sterimol/B3: 5.85462
  Sterimol/B4: 9.70944  Sterimol/L: 21.0975 
 
 Surface and Volume Properties
  Accessible surface: 831.198  Positive charged surface: 564.883  Negative charged surface: 266.316  Volume: 512.875
  Hydrophobic surface: 639.6  Hydrophilic surface: 191.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00901007
CHEMDIV-ZINC03006924