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PUBCHEM-ZINC05984596

 MMsINC code: MMs03477006
Type: Neutral
Formula: C15H17N3O3S
SMILES:   s1cc(nc1C(N)CC)C(=O)NCc1cc2OCOc2cc1
InChI:   InChI=1/C15H17N3O3S/c1-2-10(16)15-18-11(7-22-15)14(19)17-6-9-3-4-12-13(5-9)21-8-20-12/h3-5,7,10H,2,6,8,16H2,1H3,(H,17,19)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=50.1325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.385 g/mol  logS: -2.30228  SlogP: 2.5735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801008  Sterimol/B1: 2.15603  Sterimol/B2: 3.36493  Sterimol/B3: 4.5177
  Sterimol/B4: 8.12246  Sterimol/L: 15.7782 
 
 Surface and Volume Properties
  Accessible surface: 577.784  Positive charged surface: 372.416  Negative charged surface: 205.368  Volume: 293.125
  Hydrophobic surface: 387.371  Hydrophilic surface: 190.413
 
 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.