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IBS-ZINC02234845

 MMsINC code: MMs01811380
Type: Ionized
Formula: C25H28N5OS2+
SMILES:   s1c2c(nc(SC)nc2N2CC[NH+](CC2)CCO)c2c3c(CCC3)c(nc12)-c1ccccc1
InChI:   InChI=1/C25H27N5OS2/c1-32-25-27-21-19-17-8-5-9-18(17)20(16-6-3-2-4-7-16)26-24(19)33-22(21)23(28-25)30-12-10-29(11-13-30)14-15-31/h2-4,6-7,31H,5,8-15H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=104.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.665 g/mol  logS: -8.23437  SlogP: 2.81424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416131  Sterimol/B1: 2.57492  Sterimol/B2: 3.32281  Sterimol/B3: 3.65572
  Sterimol/B4: 12.6649  Sterimol/L: 17.8548 
 
 Surface and Volume Properties
  Accessible surface: 753.011  Positive charged surface: 522.716  Negative charged surface: 222.364  Volume: 452.25
  Hydrophobic surface: 578.834  Hydrophilic surface: 174.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Parent related molecule:


MMs01811379
IBS-ZINC02234845