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CHEMDIV-ZINC03006924

 MMsINC code: MMs00901007
Type: Ionized
Formula: C28H38N3O5S2+
SMILES:   s1c2c(CC[NH+](C2)C)c(C(OCC)=O)c1NC(=O)c1ccc(S(=O)(=O)N2CC3(C
C(CC2C3)(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)/p+1/t19-,28-/m0/s1

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Potential Energy
Epot(MMFF94)=87.0245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 560.76 g/mol  logS: -6.53953  SlogP: 3.60357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786611  Sterimol/B1: 2.47219  Sterimol/B2: 4.55373  Sterimol/B3: 6.0587
  Sterimol/B4: 9.84496  Sterimol/L: 22.2732 
 
 Surface and Volume Properties
  Accessible surface: 845.59  Positive charged surface: 593.899  Negative charged surface: 251.69  Volume: 523.5
  Hydrophobic surface: 622.254  Hydrophilic surface: 223.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00901006
CHEMDIV-ZINC03006924