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ENAMINE-ZINC03498823

 MMsINC code: MMs01475558
Type: Neutral
Formula: C18H25NO3S
SMILES:   s1c2CCCCc2cc1C(OC(C(=O)NC1CCCCC1)C)=O
InChI:   InChI=1/C18H25NO3S/c1-12(17(20)19-14-8-3-2-4-9-14)22-18(21)16-11-13-7-5-6-10-15(13)23-16/h11-12,14H,2-10H2,1H3,(H,19,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=40.4096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.468 g/mol  logS: -4.63301  SlogP: 3.62104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390244  Sterimol/B1: 2.19782  Sterimol/B2: 2.31625  Sterimol/B3: 5.17678
  Sterimol/B4: 6.49377  Sterimol/L: 19.3947 
 
 Surface and Volume Properties
  Accessible surface: 611.463  Positive charged surface: 427.592  Negative charged surface: 183.871  Volume: 327.5
  Hydrophobic surface: 520.36  Hydrophilic surface: 91.103
 
 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.