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NCID-ZINC01659054

 MMsINC code: MMs02296777
Type: Ionized
Formula: C13H21N4O3S+
SMILES:   S=C(NCC[NH+]1CCOCC1)CN1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C13H20N4O3S/c1-10-8-17(13(19)15-12(10)18)9-11(21)14-2-3-16-4-6-20-7-5-16/h8H,2-7,9H2,1H3,(H,14,21)(H,15,18,19)/p+1

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Potential Energy
Epot(MMFF94)=37.5498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.402 g/mol  logS: -1.89652  SlogP: -1.7259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676115  Sterimol/B1: 2.34811  Sterimol/B2: 4.27205  Sterimol/B3: 4.34915
  Sterimol/B4: 5.31529  Sterimol/L: 16.8686 
 
 Surface and Volume Properties
  Accessible surface: 555.525  Positive charged surface: 394.886  Negative charged surface: 160.639  Volume: 293.375
  Hydrophobic surface: 343.642  Hydrophilic surface: 211.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02296776
NCID-ZINC01659054