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COMGENEX-ZINC04461124

 MMsINC code: MMs01140771
Type: Ionized
Formula: C24H32N3O2S+
SMILES:   s1c2n(Cc3ccccc3OC)c(cc2cc1)C(=O)NCCC[NH+]1CCCCC1C
InChI:   InChI=1/C24H31N3O2S/c1-18-8-5-6-13-26(18)14-7-12-25-23(28)21-16-19-11-15-30-24(19)27(21)17-20-9-3-4-10-22(20)29-2/h3-4,9-11,15-16,18H,5-8,12-14,17H2,1-2H3,(H,25,28)/p+1/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=54.2882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.605 g/mol  logS: -5.261  SlogP: 3.6033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474531  Sterimol/B1: 2.18865  Sterimol/B2: 2.91915  Sterimol/B3: 6.09796
  Sterimol/B4: 8.79508  Sterimol/L: 20.4983 
 
 Surface and Volume Properties
  Accessible surface: 743.328  Positive charged surface: 524.374  Negative charged surface: 214.102  Volume: 431.5
  Hydrophobic surface: 668.636  Hydrophilic surface: 74.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01140770
COMGENEX-ZINC04461124