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ENAMINE-ZINC03275042

 MMsINC code: MMs01344812
Type: Ionized
Formula: C30H36N3O5S+
SMILES:   S(=O)(=O)(N(C)c1ccc(OCC(=O)N2C3C(c4cc(ccc24)C)C[NH+](CC3)C)c
c1)c1ccc(OCC)cc1
InChI:   InChI=1/C30H35N3O5S/c1-5-37-23-11-13-25(14-12-23)39(35,36)32(4)22-7-9-24(10-8-22)38-20-30(34)33-28-15-6-21(2)18-26(28)27-19-31(3)17-16-29(27)33/h6-15,18,27,29H,5,16-17,19-20H2,1-4H3/p+1/t27-,29-/m0/s1

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Potential Energy
Epot(MMFF94)=120.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 550.7 g/mol  logS: -6.19717  SlogP: 3.01502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846102  Sterimol/B1: 2.11145  Sterimol/B2: 2.55215  Sterimol/B3: 7.27194
  Sterimol/B4: 10.2013  Sterimol/L: 20.1104 
 
 Surface and Volume Properties
  Accessible surface: 879.958  Positive charged surface: 615.671  Negative charged surface: 264.287  Volume: 532.25
  Hydrophobic surface: 717.69  Hydrophilic surface: 162.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs01344811
ENAMINE-ZINC03275042