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IBS-ZINC00501120

 MMsINC code: MMs01741279
Type: Neutral
Formula: C7H11N3O2S
SMILES:   S=C1NC(CCC(=O)N)C(=O)N1C
InChI:   InChI=1/C7H11N3O2S/c1-10-6(12)4(9-7(10)13)2-3-5(8)11/h4H,2-3H2,1H3,(H2,8,11)(H,9,13)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=5.02031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.25 g/mol  logS: -1.6317  SlogP: -1.033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712295  Sterimol/B1: 2.75908  Sterimol/B2: 3.39003  Sterimol/B3: 3.70385
  Sterimol/B4: 5.25712  Sterimol/L: 12.5485 
 
 Surface and Volume Properties
  Accessible surface: 393.384  Positive charged surface: 248.301  Negative charged surface: 145.083  Volume: 176.625
  Hydrophobic surface: 148.876  Hydrophilic surface: 244.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.