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IBS-ZINC04813112

 MMsINC code: MMs01896890
Type: Ionized
Formula: C11H19N4O2S+
SMILES:   S=C1NC(=O)/C(=C\NCCC[NH+](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)/p+1/b8-7-

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Potential Energy
Epot(MMFF94)=-2.6312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.365 g/mol  logS: -1.79945  SlogP: -2.1324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247785  Sterimol/B1: 2.10082  Sterimol/B2: 2.68666  Sterimol/B3: 3.40976
  Sterimol/B4: 7.17722  Sterimol/L: 17.4706 
 
 Surface and Volume Properties
  Accessible surface: 521.55  Positive charged surface: 388.118  Negative charged surface: 133.432  Volume: 259.375
  Hydrophobic surface: 283.44  Hydrophilic surface: 238.11
 
 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:


MMs01896888
IBS-ZINC04813112