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OTAVA-ZINC01930757

MMsINC code: MMs02568667

Type: Ionized
Formula: C17H29N2O3S+
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)C[NH+](CCC)CCC
InChI:   InChI=1/C17H28N2O3S/c1-6-9-19(10-7-2)11-14(20)18-16-15(17(21)22-8-3)12(4)13(5)23-16/h6-11H2,1-5H3,(H,18,20)/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=36.3974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.496 g/mol  logS: -3.66624  SlogP: 2.18504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147122  Sterimol/B1: 2.57342  Sterimol/B2: 3.59492  Sterimol/B3: 7.53906
  Sterimol/B4: 7.98059  Sterimol/L: 15.3305 
 
 Surface and Volume Properties
  Accessible surface: 657.662  Positive charged surface: 469.166  Negative charged surface: 188.497  Volume: 348.875
  Hydrophobic surface: 533.393  Hydrophilic surface: 124.269
 
 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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MMs02568666
OTAVA-ZINC01930757