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IFLAB-ZINC04275278

 MMsINC code: MMs02034031
Type: Ionized
Formula: C17H25N2O3S+
SMILES:   s1c2c(CC([NH2+]C2(C)C)(C)C)c(C(OC)=O)c1NC(=O)C1CC1
InChI:   InChI=1/C17H24N2O3S/c1-16(2)8-10-11(15(21)22-5)14(18-13(20)9-6-7-9)23-12(10)17(3,4)19-16/h9,19H,6-8H2,1-5H3,(H,18,20)/p+1

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Potential Energy
Epot(MMFF94)=54.6126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.464 g/mol  logS: -3.60431  SlogP: 2.32787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974628  Sterimol/B1: 3.84948  Sterimol/B2: 4.10148  Sterimol/B3: 5.29367
  Sterimol/B4: 6.39109  Sterimol/L: 15.4725 
 
 Surface and Volume Properties
  Accessible surface: 581.675  Positive charged surface: 421.102  Negative charged surface: 160.573  Volume: 329.5
  Hydrophobic surface: 412.9  Hydrophilic surface: 168.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02034030
IFLAB-ZINC04275278