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PUBCHEM-ZINC00323006

 MMsINC code: MMs02653967
Type: Neutral
Formula: C16H15N3O2S2
SMILES:   s1cc(nc1CSc1oc2c(n1)c(ccc2)C)C(=O)NC1CC1
InChI:   InChI=1/C16H15N3O2S2/c1-9-3-2-4-12-14(9)19-16(21-12)23-8-13-18-11(7-22-13)15(20)17-10-5-6-10/h2-4,7,10H,5-6,8H2,1H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=45.7374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.447 g/mol  logS: -5.11928  SlogP: 4.04362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607574  Sterimol/B1: 2.25441  Sterimol/B2: 3.20686  Sterimol/B3: 6.34411
  Sterimol/B4: 6.89869  Sterimol/L: 17.8385 
 
 Surface and Volume Properties
  Accessible surface: 612.334  Positive charged surface: 337.306  Negative charged surface: 275.028  Volume: 308.375
  Hydrophobic surface: 435.929  Hydrophilic surface: 176.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.