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NANOSIN-ZINC01507219

 MMsINC code: MMs02195376
Type: Ionized
Formula: C24H27F3N3OS+
SMILES:   S1c2c(N(c3c1cccc3)C(=O)CCN1CC3[NH+](CCCC3)CC1)cc(cc2)C(F)(F)
F
InChI:   InChI=1/C24H26F3N3OS/c25-24(26,27)17-8-9-22-20(15-17)30(19-6-1-2-7-21(19)32-22)23(31)10-12-28-13-14-29-11-4-3-5-18(29)16-28/h1-2,6-9,15,18H,3-5,10-14,16H2/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.56 g/mol  logS: -5.52174  SlogP: 4.2893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069717  Sterimol/B1: 2.3381  Sterimol/B2: 3.26203  Sterimol/B3: 5.73268
  Sterimol/B4: 10.0168  Sterimol/L: 17.9508 
 
 Surface and Volume Properties
  Accessible surface: 715.945  Positive charged surface: 434.104  Negative charged surface: 281.841  Volume: 422.875
  Hydrophobic surface: 535.176  Hydrophilic surface: 180.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Parent related molecule:


MMs02195375
NANOSIN-ZINC01507219