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CHEMBRIDGE-ZINC00100014

 MMsINC code: MMs00587904
Type: Neutral
Formula: C14H19N3OS2
SMILES:   s1c2CC(CCc2c2c1nc(SCC(O)C)nc2N)C
InChI:   InChI=1/C14H19N3OS2/c1-7-3-4-9-10(5-7)20-13-11(9)12(15)16-14(17-13)19-6-8(2)18/h7-8,18H,3-6H2,1-2H3,(H2,15,16,17)/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=33.2376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.458 g/mol  logS: -5.93665  SlogP: 2.87114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233448  Sterimol/B1: 2.81691  Sterimol/B2: 3.18462  Sterimol/B3: 3.67459
  Sterimol/B4: 5.07213  Sterimol/L: 17.5446 
 
 Surface and Volume Properties
  Accessible surface: 533.552  Positive charged surface: 347.479  Negative charged surface: 181.497  Volume: 280.375
  Hydrophobic surface: 321.897  Hydrophilic surface: 211.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.