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IFLAB-ZINC05239810

 MMsINC code: MMs02080225
Type: Ionized
Formula: C22H28N3OS2+
SMILES:   s1c2c(nc1N(C(=O)CCSc1ccccc1)CC[NH+](CC)CC)cccc2
InChI:   InChI=1/C22H27N3OS2/c1-3-24(4-2)15-16-25(22-23-19-12-8-9-13-20(19)28-22)21(26)14-17-27-18-10-6-5-7-11-18/h5-13H,3-4,14-17H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=58.0305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.618 g/mol  logS: -5.99341  SlogP: 3.7364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515357  Sterimol/B1: 2.43768  Sterimol/B2: 3.80915  Sterimol/B3: 4.70349
  Sterimol/B4: 11.6288  Sterimol/L: 18.1229 
 
 Surface and Volume Properties
  Accessible surface: 730.1  Positive charged surface: 458.976  Negative charged surface: 271.124  Volume: 416.25
  Hydrophobic surface: 603.823  Hydrophilic surface: 126.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02080224
IFLAB-ZINC05239810