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IBS-ZINC06754775

 MMsINC code: MMs01967486
Type: Ionized
Formula: C16H24N3O4S+
SMILES:   s1c2c(CCCC2)c(C(OC)=O)c1NC(=O)C(=O)NCC[NH+](C)C
InChI:   InChI=1/C16H23N3O4S/c1-19(2)9-8-17-13(20)14(21)18-15-12(16(22)23-3)10-6-4-5-7-11(10)24-15/h4-9H2,1-3H3,(H,17,20)(H,18,21)/p+1

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Potential Energy
Epot(MMFF94)=46.5043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.451 g/mol  logS: -3.06859  SlogP: -0.38736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332533  Sterimol/B1: 2.35662  Sterimol/B2: 4.82527  Sterimol/B3: 5.23975
  Sterimol/B4: 5.61687  Sterimol/L: 18.3483 
 
 Surface and Volume Properties
  Accessible surface: 632.625  Positive charged surface: 512.394  Negative charged surface: 120.231  Volume: 333.75
  Hydrophobic surface: 459.254  Hydrophilic surface: 173.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01967485
IBS-ZINC06754775