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PUBCHEM-ZINC06932711

 MMsINC code: MMs03906218
Type: Ionized
Formula: C15H24N3O2S+
SMILES:   s1cc(nc1C1CCC[NH2+]C1)C(=O)N1CC(OC(C1)C)C
InChI:   InChI=1/C15H23N3O2S/c1-10-7-18(8-11(2)20-10)15(19)13-9-21-14(17-13)12-4-3-5-16-6-12/h9-12,16H,3-8H2,1-2H3/p+1/t10-,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=55.7782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.442 g/mol  logS: -1.42981  SlogP: 0.8333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901709  Sterimol/B1: 2.15954  Sterimol/B2: 3.10274  Sterimol/B3: 5.02935
  Sterimol/B4: 6.41223  Sterimol/L: 16.3722 
 
 Surface and Volume Properties
  Accessible surface: 559.871  Positive charged surface: 421.197  Negative charged surface: 138.674  Volume: 302.875
  Hydrophobic surface: 422.805  Hydrophilic surface: 137.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03906217
PUBCHEM-ZINC06932711