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IFLAB-ZINC04517654

 MMsINC code: MMs02057187
Type: Neutral
Formula: C11H10N2OS2
SMILES:   s1ccnc1NC(=O)c1ccc(SC)cc1
InChI:   InChI=1/C11H10N2OS2/c1-15-9-4-2-8(3-5-9)10(14)13-11-12-6-7-16-11/h2-7H,1H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=49.1925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.346 g/mol  logS: -3.84764  SlogP: 3.1173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00426038  Sterimol/B1: 2.29294  Sterimol/B2: 2.37497  Sterimol/B3: 2.37513
  Sterimol/B4: 5.52052  Sterimol/L: 15.9326 
 
 Surface and Volume Properties
  Accessible surface: 454.969  Positive charged surface: 230.48  Negative charged surface: 224.489  Volume: 223.75
  Hydrophobic surface: 338.453  Hydrophilic surface: 116.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.