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ENAMINE-ZINC03380738

 MMsINC code: MMs01406743
Type: Neutral
Formula: C18H24N2O3S
SMILES:   s1c2c(nc1CCCC(OCC(=O)NC(CCC)C)=O)cccc2
InChI:   InChI=1/C18H24N2O3S/c1-3-7-13(2)19-16(21)12-23-18(22)11-6-10-17-20-14-8-4-5-9-15(14)24-17/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H,19,21)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=39.9092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.467 g/mol  logS: -3.97268  SlogP: 3.46697  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0255676  Sterimol/B1: 2.41933  Sterimol/B2: 3.59698  Sterimol/B3: 3.63971
  Sterimol/B4: 6.95699  Sterimol/L: 21.8431 
 
 Surface and Volume Properties
  Accessible surface: 675.122  Positive charged surface: 440.737  Negative charged surface: 234.385  Volume: 340.25
  Hydrophobic surface: 530.476  Hydrophilic surface: 144.646
 
 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.