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ENAMINE-ZINC03179324

 MMsINC code: MMs01297002
Type: Neutral
Formula: C14H21ClN2O2S
SMILES:   ClCCCC(=O)NCC(N1CCOCC1)c1sccc1
InChI:   InChI=1/C14H21ClN2O2S/c15-5-1-4-14(18)16-11-12(13-3-2-10-20-13)17-6-8-19-9-7-17/h2-3,10,12H,1,4-9,11H2,(H,16,18)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=61.6577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.853 g/mol  logS: -2.37602  SlogP: 2.3521  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.15609  Sterimol/B1: 2.41374  Sterimol/B2: 3.54137  Sterimol/B3: 3.92467
  Sterimol/B4: 9.40854  Sterimol/L: 14.9831 
 
 Surface and Volume Properties
  Accessible surface: 553.047  Positive charged surface: 360.376  Negative charged surface: 192.671  Volume: 295.75
  Hydrophobic surface: 435.571  Hydrophilic surface: 117.476
 
 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


MMs01297003
ENAMINE-ZINC03179324