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PUBCHEM-ZINC01843606

 MMsINC code: MMs02822654
Type: Neutral
Formula: C18H19ClN2OS
SMILES:   Clc1cc(O)c2Sc3c(CC(N4CCNCC4)c2c1)cccc3
InChI:   InChI=1/C18H19ClN2OS/c19-13-10-14-15(21-7-5-20-6-8-21)9-12-3-1-2-4-17(12)23-18(14)16(22)11-13/h1-4,10-11,15,20,22H,5-9H2/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.882 g/mol  logS: -4.57358  SlogP: 3.79467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136034  Sterimol/B1: 2.42463  Sterimol/B2: 3.64227  Sterimol/B3: 4.26796
  Sterimol/B4: 9.4824  Sterimol/L: 13.431 
 
 Surface and Volume Properties
  Accessible surface: 544.343  Positive charged surface: 325.332  Negative charged surface: 219.011  Volume: 315.25
  Hydrophobic surface: 444.408  Hydrophilic surface: 99.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02822655
PUBCHEM-ZINC01843606