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CHEMDIV-ZINC04598402

MMsINC code: MMs00938978

Type: Ionized
Formula: C19H27N4O3S2+
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NCCC[NH+]1CCCC1)CS(=O)(=O)C2
InChI:   InChI=1/C19H26N4O3S2/c24-18(20-8-3-11-23-9-1-2-10-23)14-4-6-15(7-5-14)21-19-22-16-12-28(25,26)13-17(16)27-19/h4-7,16-17H,1-3,8-13H2,(H,20,24)(H,21,22)/p+1/t16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=46.0317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.582 g/mol  logS: -3.91221  SlogP: 0.1655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305125  Sterimol/B1: 2.60415  Sterimol/B2: 2.9117  Sterimol/B3: 4.61675
  Sterimol/B4: 6.34753  Sterimol/L: 23.3471 
 
 Surface and Volume Properties
  Accessible surface: 710.802  Positive charged surface: 476.493  Negative charged surface: 234.309  Volume: 386.375
  Hydrophobic surface: 490.719  Hydrophilic surface: 220.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs00938977
CHEMDIV-ZINC04598402