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IBS-ZINC02204342

 MMsINC code: MMs01801817
Type: Ionized
Formula: C25H39N2O3S+
SMILES:   S(=O)(=O)(N(CC(O)C[NH+](CC(C)C)CC(C)C)c1cc(ccc1)C)c1ccc(cc1)
C
InChI:   InChI=1/C25H38N2O3S/c1-19(2)15-26(16-20(3)4)17-24(28)18-27(23-9-7-8-22(6)14-23)31(29,30)25-12-10-21(5)11-13-25/h7-14,19-20,24,28H,15-18H2,1-6H3/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.664 g/mol  logS: -5.2026  SlogP: 3.05654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941656  Sterimol/B1: 2.12893  Sterimol/B2: 4.68836  Sterimol/B3: 4.80527
  Sterimol/B4: 9.89342  Sterimol/L: 17.4006 
 
 Surface and Volume Properties
  Accessible surface: 761.462  Positive charged surface: 507.109  Negative charged surface: 254.353  Volume: 473.625
  Hydrophobic surface: 622.694  Hydrophilic surface: 138.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01801816
IBS-ZINC02204342