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PUBCHEM-ZINC05502356

 MMsINC code: MMs03289448
Type: Neutral
Formula: C9H13N3O3S
SMILES:   S=C1NC(=O)C(CC)=C(N1)CC(N)C(O)=O
InChI:   InChI=1/C9H13N3O3S/c1-2-4-6(3-5(10)8(14)15)11-9(16)12-7(4)13/h5H,2-3,10H2,1H3,(H,14,15)(H2,11,12,13,16)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=23.2766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.287 g/mol  logS: -2.0481  SlogP: -0.5432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162919  Sterimol/B1: 2.35628  Sterimol/B2: 2.52532  Sterimol/B3: 4.60347
  Sterimol/B4: 8.79947  Sterimol/L: 11.4329 
 
 Surface and Volume Properties
  Accessible surface: 425.356  Positive charged surface: 224.818  Negative charged surface: 200.538  Volume: 208.5
  Hydrophobic surface: 105.847  Hydrophilic surface: 319.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.