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CHEMDIV-ZINC06748619

 MMsINC code: MMs01010972
Type: Ionized
Formula: C24H31N4OS+
SMILES:   S(Cc1ccc(cc1)C)c1nc2c(n1C)cc(cc2)C(=O)NCC1[NH+](CCC1)CC
InChI:   InChI=1/C24H30N4OS/c1-4-28-13-5-6-20(28)15-25-23(29)19-11-12-21-22(14-19)27(3)24(26-21)30-16-18-9-7-17(2)8-10-18/h7-12,14,20H,4-6,13,15-16H2,1-3H3,(H,25,29)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.605 g/mol  logS: -6.46277  SlogP: 3.59662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313345  Sterimol/B1: 2.76639  Sterimol/B2: 2.89142  Sterimol/B3: 5.19979
  Sterimol/B4: 5.86756  Sterimol/L: 24.9764 
 
 Surface and Volume Properties
  Accessible surface: 771.195  Positive charged surface: 546.578  Negative charged surface: 224.617  Volume: 432.875
  Hydrophobic surface: 639.683  Hydrophilic surface: 131.512
 
 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:


MMs01010971
CHEMDIV-ZINC06748619