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CHEMDIV-ZINC04111434

 MMsINC code: MMs00927190
Type: Neutral
Formula: C17H22N2O3S
SMILES:   s1c2n(CC(=O)N3CCCCC3CC)c(cc2cc1)C(OC)=O
InChI:   InChI=1/C17H22N2O3S/c1-3-13-6-4-5-8-18(13)15(20)11-19-14(17(21)22-2)10-12-7-9-23-16(12)19/h7,9-10,13H,3-6,8,11H2,1-2H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=88.0341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.44 g/mol  logS: -3.8714  SlogP: 3.5469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200005  Sterimol/B1: 2.33684  Sterimol/B2: 2.42314  Sterimol/B3: 6.15952
  Sterimol/B4: 8.78435  Sterimol/L: 14.1524 
 
 Surface and Volume Properties
  Accessible surface: 562.175  Positive charged surface: 366.572  Negative charged surface: 189.802  Volume: 314.5
  Hydrophobic surface: 491.198  Hydrophilic surface: 70.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.