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PUBCHEM-ZINC02749140

 MMsINC code: MMs02916217
Type: Neutral
Formula: C17H21N3O3S
SMILES:   s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)c1n(ncc1)C)C
InChI:   InChI=1/C17H21N3O3S/c1-4-23-17(22)14-11-6-5-10(2)9-13(11)24-16(14)19-15(21)12-7-8-18-20(12)3/h7-8,10H,4-6,9H2,1-3H3,(H,19,21)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=60.1928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.439 g/mol  logS: -4.11582  SlogP: 3.39454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456124  Sterimol/B1: 2.08668  Sterimol/B2: 2.51655  Sterimol/B3: 4.79231
  Sterimol/B4: 10.2878  Sterimol/L: 16.3211 
 
 Surface and Volume Properties
  Accessible surface: 606.996  Positive charged surface: 426.961  Negative charged surface: 180.035  Volume: 326.125
  Hydrophobic surface: 482.026  Hydrophilic surface: 124.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.