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PUBCHEM-ZINC06192816

 MMsINC code: MMs03592732
Type: Neutral
Formula: C20H21ClFN3S
SMILES:   Clc1cc(NC(=S)N2CCN(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)/b7-4-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.926 g/mol  logS: -6.1255  SlogP: 4.5069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117342  Sterimol/B1: 3.3647  Sterimol/B2: 3.55904  Sterimol/B3: 6.0259
  Sterimol/B4: 6.14179  Sterimol/L: 16.3062 
 
 Surface and Volume Properties
  Accessible surface: 638.347  Positive charged surface: 339.911  Negative charged surface: 298.436  Volume: 360.625
  Hydrophobic surface: 544.74  Hydrophilic surface: 93.607
 
 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


MMs03592733
PUBCHEM-ZINC06192816