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CHEMDIV-ZINC00427054

 MMsINC code: MMs00851995
Type: Neutral
Formula: C18H26N2O2S
SMILES:   s1cccc1CN1C(CCC1=O)(C(=O)NC1CCCCCC1)C
InChI:   InChI=1/C18H26N2O2S/c1-18(17(22)19-14-7-4-2-3-5-8-14)11-10-16(21)20(18)13-15-9-6-12-23-15/h6,9,12,14H,2-5,7-8,10-11,13H2,1H3,(H,19,22)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=69.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.484 g/mol  logS: -3.95036  SlogP: 3.7346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188145  Sterimol/B1: 2.17679  Sterimol/B2: 3.16832  Sterimol/B3: 5.80219
  Sterimol/B4: 7.16787  Sterimol/L: 12.4877 
 
 Surface and Volume Properties
  Accessible surface: 518.544  Positive charged surface: 337.923  Negative charged surface: 180.621  Volume: 328.125
  Hydrophobic surface: 443.619  Hydrophilic surface: 74.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.