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PUBCHEM-ZINC06506295

 MMsINC code: MMs03775324
Type: Neutral
Formula: C12H13N3OS2
SMILES:   S(C)c1ccc(cc1)CSc1nc(N)cc(O)n1
InChI:   InChI=1/C12H13N3OS2/c1-17-9-4-2-8(3-5-9)7-18-12-14-10(13)6-11(16)15-12/h2-6H,7H2,1H3,(H3,13,14,15,16)

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Potential Energy
Epot(MMFF94)=7.43721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.388 g/mol  logS: -4.68163  SlogP: 3.045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628474  Sterimol/B1: 2.35126  Sterimol/B2: 3.65861  Sterimol/B3: 4.88896
  Sterimol/B4: 5.09921  Sterimol/L: 17.0657 
 
 Surface and Volume Properties
  Accessible surface: 512.998  Positive charged surface: 289.005  Negative charged surface: 223.992  Volume: 252.25
  Hydrophobic surface: 258.051  Hydrophilic surface: 254.947
 
 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.