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IBS-ZINC04813050

 MMsINC code: MMs01896799
Type: Tautomer
Formula: C13H20N4O2S
SMILES:   S=C1NC(=O)/C(=C\NCCCN(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)/b10-9+

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Potential Energy
Epot(MMFF94)=27.0131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.395 g/mol  logS: -2.32007  SlogP: -0.1591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278915  Sterimol/B1: 2.38743  Sterimol/B2: 3.72854  Sterimol/B3: 3.99875
  Sterimol/B4: 5.02801  Sterimol/L: 17.6405 
 
 Surface and Volume Properties
  Accessible surface: 557.81  Positive charged surface: 388.461  Negative charged surface: 169.348  Volume: 283.125
  Hydrophobic surface: 334.147  Hydrophilic surface: 223.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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