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NCID-ZINC02044456

 MMsINC code: MMs02379530
Type: Neutral
Formula: C5H6N2O2S
SMILES:   S=C1C(NC(=O)NC1=O)C
InChI:   InChI=1/C5H6N2O2S/c1-2-3(10)4(8)7-5(9)6-2/h2H,1H3,(H2,6,7,8,9)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=-4.47032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.181 g/mol  logS: -2.05232  SlogP: -0.4158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299127  Sterimol/B1: 2.31123  Sterimol/B2: 3.68986  Sterimol/B3: 4.55313
  Sterimol/B4: 4.95116  Sterimol/L: 7.85184 
 
 Surface and Volume Properties
  Accessible surface: 307.684  Positive charged surface: 146.32  Negative charged surface: 161.365  Volume: 127.625
  Hydrophobic surface: 65.5001  Hydrophilic surface: 242.1839
 
 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.