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IBS-ZINC04813050

 MMsINC code: MMs01896801
Type: Ionized
Formula: C13H21N4O2S+
SMILES:   S=C1NC(=O)/C(=C\NCCC[NH+](C)C)/C(=O)N1CC=C
InChI:   InChI=1/C13H20N4O2S/c1-4-7-17-12(19)10(11(18)15-13(17)20)9-14-6-5-8-16(2)3/h4,9,14H,1,5-8H2,2-3H3,(H,15,18,20)/p+1/b10-9+

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Potential Energy
Epot(MMFF94)=-0.679123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.403 g/mol  logS: -2.29568  SlogP: -1.5762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275905  Sterimol/B1: 2.57593  Sterimol/B2: 3.53205  Sterimol/B3: 4.01882
  Sterimol/B4: 5.50253  Sterimol/L: 17.2686 
 
 Surface and Volume Properties
  Accessible surface: 567.85  Positive charged surface: 397.906  Negative charged surface: 169.944  Volume: 293
  Hydrophobic surface: 285.627  Hydrophilic surface: 282.223
 
 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:


MMs01896798
IBS-ZINC04813050