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ASINEX-ZINC04161993

 MMsINC code: MMs00313076
Type: Ionized
Formula: C23H29N4O2S+
SMILES:   S=C(Nc1ccccc1)N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCC[NH+](C)C
InChI:   InChI=1/C23H28N4O2S/c1-26(2)12-7-13-27(23(30)24-19-8-5-4-6-9-19)16-18-14-17-10-11-20(29-3)15-21(17)25-22(18)28/h4-6,8-11,14-15H,7,12-13,16H2,1-3H3,(H,24,30)(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.577 g/mol  logS: -5.53567  SlogP: 2.2643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864652  Sterimol/B1: 2.3115  Sterimol/B2: 2.59938  Sterimol/B3: 6.69121
  Sterimol/B4: 10.4904  Sterimol/L: 18.5035 
 
 Surface and Volume Properties
  Accessible surface: 748.389  Positive charged surface: 521.821  Negative charged surface: 226.567  Volume: 429.125
  Hydrophobic surface: 560.011  Hydrophilic surface: 188.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00313075
ASINEX-ZINC04161993