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CHEMSTAR-ZINC04520386

 MMsINC code: MMs01114243
Type: Neutral
Formula: C13H13N3O3S2
SMILES:   s1ccnc1NC(=S)NC(=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C13H13N3O3S2/c1-18-9-4-3-8(7-10(9)19-2)11(17)15-12(20)16-13-14-5-6-21-13/h3-7H,1-2H3,(H2,14,15,16,17,20)

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Potential Energy
Epot(MMFF94)=167.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.397 g/mol  logS: -4.39049  SlogP: 2.2871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00529086  Sterimol/B1: 1.969  Sterimol/B2: 2.36652  Sterimol/B3: 2.50199
  Sterimol/B4: 7.5779  Sterimol/L: 17.3636 
 
 Surface and Volume Properties
  Accessible surface: 541.793  Positive charged surface: 358.872  Negative charged surface: 182.922  Volume: 274.25
  Hydrophobic surface: 385.949  Hydrophilic surface: 155.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.