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CHEMDIV-ZINC05036014

 MMsINC code: MMs00981995
Type: Ionized
Formula: C14H19N4O3S+
SMILES:   s1c2c(C=NN(CC(=O)NCC[NH+]3CCOCC3)C2=O)cc1
InChI:   InChI=1/C14H18N4O3S/c19-12(15-2-3-17-4-6-21-7-5-17)10-18-14(20)13-11(9-16-18)1-8-22-13/h1,8-9H,2-7,10H2,(H,15,19)/p+1

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Potential Energy
Epot(MMFF94)=86.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.397 g/mol  logS: -1.93088  SlogP: -1.4309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733643  Sterimol/B1: 3.10123  Sterimol/B2: 3.49624  Sterimol/B3: 4.35829
  Sterimol/B4: 5.8067  Sterimol/L: 16.8865 
 
 Surface and Volume Properties
  Accessible surface: 554.196  Positive charged surface: 386.261  Negative charged surface: 167.935  Volume: 295.5
  Hydrophobic surface: 408.233  Hydrophilic surface: 145.963
 
 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: 1
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Parent related molecule:


MMs00981994
CHEMDIV-ZINC05036014