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PUBCHEM-ZINC00976374

 MMsINC code: MMs02747605
Type: Neutral
Formula: C17H21N3O3S
SMILES:   S(CC(=O)c1ccc(OC)cc1)c1nnc(n1CC1OCCC1)C
InChI:   InChI=1/C17H21N3O3S/c1-12-18-19-17(20(12)10-15-4-3-9-23-15)24-11-16(21)13-5-7-14(22-2)8-6-13/h5-8,15H,3-4,9-11H2,1-2H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=71.6717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.439 g/mol  logS: -4.33747  SlogP: 3.01552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342146  Sterimol/B1: 2.55528  Sterimol/B2: 3.28611  Sterimol/B3: 3.77714
  Sterimol/B4: 8.30565  Sterimol/L: 18.4809 
 
 Surface and Volume Properties
  Accessible surface: 618.385  Positive charged surface: 422.721  Negative charged surface: 195.665  Volume: 327.25
  Hydrophobic surface: 503.367  Hydrophilic surface: 115.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.