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CHEMBRIDGE-ZINC02872814

 MMsINC code: MMs00730735
Type: Neutral
Formula: C16H17ClN2O2S
SMILES:   Clc1c2c(sc1C(=O)NCCCN1CCCC1=O)cccc2
InChI:   InChI=1/C16H17ClN2O2S/c17-14-11-5-1-2-6-12(11)22-15(14)16(21)18-8-4-10-19-9-3-7-13(19)20/h1-2,5-6H,3-4,7-10H2,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.843 g/mol  logS: -4.41953  SlogP: 3.297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268956  Sterimol/B1: 3.33394  Sterimol/B2: 4.06476  Sterimol/B3: 4.14542
  Sterimol/B4: 5.39476  Sterimol/L: 18.5897 
 
 Surface and Volume Properties
  Accessible surface: 587.368  Positive charged surface: 335.299  Negative charged surface: 246.533  Volume: 304.375
  Hydrophobic surface: 508.241  Hydrophilic surface: 79.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.