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IFLAB-ZINC04087172

 MMsINC code: MMs02014990
Type: Ionized
Formula: C13H20N3O2S+
SMILES:   s1c2c(CC[NH+](C2)C)c(C(=O)N)c1NC(=O)C(C)C
InChI:   InChI=1/C13H19N3O2S/c1-7(2)12(18)15-13-10(11(14)17)8-4-5-16(3)6-9(8)19-13/h7H,4-6H2,1-3H3,(H2,14,17)(H,15,18)/p+1

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Potential Energy
Epot(MMFF94)=24.1755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.388 g/mol  logS: -2.39885  SlogP: 0.27867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382236  Sterimol/B1: 2.37651  Sterimol/B2: 4.04176  Sterimol/B3: 4.25519
  Sterimol/B4: 5.31537  Sterimol/L: 15.5814 
 
 Surface and Volume Properties
  Accessible surface: 513.652  Positive charged surface: 376.706  Negative charged surface: 136.946  Volume: 270.75
  Hydrophobic surface: 316.324  Hydrophilic surface: 197.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02014989
IFLAB-ZINC04087172