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NCID-ZINC02043070

 MMsINC code: MMs02379341
Type: Neutral
Formula: C4H5N3O2S
SMILES:   S=C1NC(=O)NC(=O)C1N
InChI:   InChI=1/C4H5N3O2S/c5-1-2(8)6-4(9)7-3(1)10/h1H,5H2,(H2,6,7,8,9,10)/t1-/m1/s1

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Potential Energy
Epot(MMFF94)=4.78808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.169 g/mol  logS: -1.47243  SlogP: -1.5195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842913  Sterimol/B1: 2.46372  Sterimol/B2: 3.03623  Sterimol/B3: 4.10043
  Sterimol/B4: 5.04759  Sterimol/L: 8.73039 
 
 Surface and Volume Properties
  Accessible surface: 294.315  Positive charged surface: 143.956  Negative charged surface: 150.359  Volume: 120.5
  Hydrophobic surface: 17.9579  Hydrophilic surface: 276.3571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.