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PUBCHEM-ZINC05816131

 MMsINC code: MMs03395434
Type: Neutral
Formula: C5H4ClN3O2S
SMILES:   Clc1sc(nc1)NC(=O)C(=O)N
InChI:   InChI=1/C5H4ClN3O2S/c6-2-1-8-5(12-2)9-4(11)3(7)10/h1H,(H2,7,10)(H,8,9,11)

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Potential Energy
Epot(MMFF94)=27.3514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.625 g/mol  logS: -2.38245  SlogP: 0.2203  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.0114e-08  Sterimol/B1: 2.18403  Sterimol/B2: 2.18597  Sterimol/B3: 2.46788
  Sterimol/B4: 4.68228  Sterimol/L: 13.2002 
 
 Surface and Volume Properties
  Accessible surface: 358.823  Positive charged surface: 165.295  Negative charged surface: 193.527  Volume: 152.25
  Hydrophobic surface: 173.356  Hydrophilic surface: 185.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.