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PUBCHEM-ZINC03686239

 MMsINC code: MMs03041538
Type: Neutral
Formula: C20H21ClN2S
SMILES:   Clc1ccccc1C(N1CCCNCC1)c1c2c(sc1)cccc2
InChI:   InChI=1/C20H21ClN2S/c21-18-8-3-1-7-16(18)20(23-12-5-10-22-11-13-23)17-14-24-19-9-4-2-6-15(17)19/h1-4,6-9,14,20,22H,5,10-13H2/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.921 g/mol  logS: -5.3765  SlogP: 5.0349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.458689  Sterimol/B1: 2.44548  Sterimol/B2: 3.13375  Sterimol/B3: 6.69203
  Sterimol/B4: 8.51042  Sterimol/L: 12.0129 
 
 Surface and Volume Properties
  Accessible surface: 543.613  Positive charged surface: 314.716  Negative charged surface: 227.447  Volume: 339.5
  Hydrophobic surface: 526.555  Hydrophilic surface: 17.058
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03041539
PUBCHEM-ZINC03686239