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NCID-ZINC05497043

 MMsINC code: MMs02468262
Type: Neutral
Formula: C7H8N2O2S2
SMILES:   SCC1=CN(C(=S)C)C(=O)NC1=O
InChI:   InChI=1/C7H8N2O2S2/c1-4(13)9-2-5(3-12)6(10)8-7(9)11/h2,12H,3H2,1H3,(H,8,10,11)

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Potential Energy
Epot(MMFF94)=30.6443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.285 g/mol  logS: -2.95306  SlogP: 0.6992  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.044275  Sterimol/B1: 2.69044  Sterimol/B2: 3.32377  Sterimol/B3: 4.52043
  Sterimol/B4: 4.6248  Sterimol/L: 11.7596 
 
 Surface and Volume Properties
  Accessible surface: 368.764  Positive charged surface: 179.008  Negative charged surface: 189.756  Volume: 175.625
  Hydrophobic surface: 147.142  Hydrophilic surface: 221.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.