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CHEMDIV-ZINC06918180

 MMsINC code: MMs01062223
Type: Neutral
Formula: C15H17N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NCC=C)CS(=O)(=O)C2
InChI:   InChI=1/C15H17N3O3S2/c1-2-7-16-14(19)10-3-5-11(6-4-10)17-15-18-12-8-23(20,21)9-13(12)22-15/h2-6,12-13H,1,7-9H2,(H,16,19)(H,17,18)/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=65.0941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.451 g/mol  logS: -3.78079  SlogP: 1.2827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398565  Sterimol/B1: 2.54833  Sterimol/B2: 3.5809  Sterimol/B3: 4.6629
  Sterimol/B4: 4.83046  Sterimol/L: 19.5735 
 
 Surface and Volume Properties
  Accessible surface: 581.411  Positive charged surface: 315.634  Negative charged surface: 265.778  Volume: 305.375
  Hydrophobic surface: 332.261  Hydrophilic surface: 249.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.