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PUBCHEM-ZINC05942856

 MMsINC code: MMs03454784
Type: Neutral
Formula: C16H19ClN2O2S
SMILES:   Clc1c2c(sc1C(=O)NCCN1CCOCC1)cc(cc2)C
InChI:   InChI=1/C16H19ClN2O2S/c1-11-2-3-12-13(10-11)22-15(14(12)17)16(20)18-4-5-19-6-8-21-9-7-19/h2-3,10H,4-9H2,1H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=68.3098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.859 g/mol  logS: -4.58194  SlogP: 2.92512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184296  Sterimol/B1: 2.36134  Sterimol/B2: 2.99155  Sterimol/B3: 3.24095
  Sterimol/B4: 6.66418  Sterimol/L: 18.7217 
 
 Surface and Volume Properties
  Accessible surface: 581.939  Positive charged surface: 368.477  Negative charged surface: 208.426  Volume: 307
  Hydrophobic surface: 529.723  Hydrophilic surface: 52.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03454785
PUBCHEM-ZINC05942856