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CHEMBRIDGE-ZINC02848119

 MMsINC code: MMs00726447
Type: Neutral
Formula: C12H15N5O2S3
SMILES:   s1c(nnc1SC(CC)C(=O)Nc1sccn1)NC(=O)CC
InChI:   InChI=1/C12H15N5O2S3/c1-3-7(9(19)15-10-13-5-6-20-10)21-12-17-16-11(22-12)14-8(18)4-2/h5-7H,3-4H2,1-2H3,(H,13,15,19)(H,14,16,18)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=43.8945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.483 g/mol  logS: -5.35423  SlogP: 2.8525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568499  Sterimol/B1: 2.1834  Sterimol/B2: 2.71244  Sterimol/B3: 4.44923
  Sterimol/B4: 10.2338  Sterimol/L: 15.685 
 
 Surface and Volume Properties
  Accessible surface: 596.809  Positive charged surface: 339.524  Negative charged surface: 257.286  Volume: 300.375
  Hydrophobic surface: 379.861  Hydrophilic surface: 216.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.