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IBS-ZINC04812958

 MMsINC code: MMs01896596
Type: Ionized
Formula: C13H23N4O2S+
SMILES:   S=C1N(CC)C(=O)C(=CNCC[NH+](C)C)C(=O)N1CC
InChI:   InChI=1/C13H22N4O2S/c1-5-16-11(18)10(9-14-7-8-15(3)4)12(19)17(6-2)13(16)20/h9,14H,5-8H2,1-4H3/p+1

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Potential Energy
Epot(MMFF94)=29.6586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.419 g/mol  logS: -2.14611  SlogP: -1.4001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044561  Sterimol/B1: 2.19707  Sterimol/B2: 2.58928  Sterimol/B3: 4.02113
  Sterimol/B4: 8.68176  Sterimol/L: 16.2475 
 
 Surface and Volume Properties
  Accessible surface: 567.422  Positive charged surface: 425.761  Negative charged surface: 141.661  Volume: 298.25
  Hydrophobic surface: 352.689  Hydrophilic surface: 214.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01896595
IBS-ZINC04812958