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IBS-ZINC04813112

 MMsINC code: MMs01896889
Type: Tautomer
Formula: C11H18N4O2S
SMILES:   S=C1NC(=O)/C(=C/NCCCN(C)C)/C(=O)N1C
InChI:   InChI=1/C11H18N4O2S/c1-14(2)6-4-5-12-7-8-9(16)13-11(18)15(3)10(8)17/h7,12H,4-6H2,1-3H3,(H,13,16,18)/b8-7+

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Potential Energy
Epot(MMFF94)=22.5557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.357 g/mol  logS: -1.82384  SlogP: -0.7153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026922  Sterimol/B1: 2.98736  Sterimol/B2: 2.98894  Sterimol/B3: 3.32457
  Sterimol/B4: 5.14563  Sterimol/L: 17.0141 
 
 Surface and Volume Properties
  Accessible surface: 510.869  Positive charged surface: 379.739  Negative charged surface: 131.13  Volume: 254.625
  Hydrophobic surface: 328.131  Hydrophilic surface: 182.738
 
 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:


MMs01896888
IBS-ZINC04813112