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IFLAB-ZINC04087166

 MMsINC code: MMs02014980
Type: Ionized
Formula: C14H22N3O2S+
SMILES:   s1c2c(CC[NH+](C2)C(C)C)c(C(=O)N)c1NC(=O)CC
InChI:   InChI=1/C14H21N3O2S/c1-4-11(18)16-14-12(13(15)19)9-5-6-17(8(2)3)7-10(9)20-14/h8H,4-7H2,1-3H3,(H2,15,19)(H,16,18)/p+1

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Potential Energy
Epot(MMFF94)=24.9855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.415 g/mol  logS: -2.8515  SlogP: 0.81127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485666  Sterimol/B1: 2.16783  Sterimol/B2: 3.47308  Sterimol/B3: 3.75384
  Sterimol/B4: 7.79865  Sterimol/L: 16.216 
 
 Surface and Volume Properties
  Accessible surface: 537.04  Positive charged surface: 376.195  Negative charged surface: 160.845  Volume: 289.25
  Hydrophobic surface: 340.068  Hydrophilic surface: 196.972
 
 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:


MMs02014979
IFLAB-ZINC04087166