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PUBCHEM-ZINC06192816

MMsINC code: MMs03592733

Type: Ionized
Formula: C20H22ClFN3S+
SMILES:   Clc1cc(NC(=S)N2CC[NH+](CC2)C\C=C/c2ccccc2)ccc1F
InChI:   InChI=1/C20H21ClFN3S/c21-18-15-17(8-9-19(18)22)23-20(26)25-13-11-24(12-14-25)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2,(H,23,26)/p+1/b7-4-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.6765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.934 g/mol  logS: -6.10111  SlogP: 3.0898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157376  Sterimol/B1: 2.70083  Sterimol/B2: 4.94878  Sterimol/B3: 5.62648
  Sterimol/B4: 7.89661  Sterimol/L: 15.3432 
 
 Surface and Volume Properties
  Accessible surface: 636.69  Positive charged surface: 349.367  Negative charged surface: 287.323  Volume: 371.25
  Hydrophobic surface: 528.878  Hydrophilic surface: 107.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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MMs03592732
PUBCHEM-ZINC06192816