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ENAMINE-ZINC03256775

 MMsINC code: MMs01333954
Type: Tautomer
Formula: C19H21ClFN3S
SMILES:   Clc1ccc(NC(=S)NC2CCN(CC2)Cc2ccccc2)cc1F
InChI:   InChI=1/C19H21ClFN3S/c20-17-7-6-16(12-18(17)21)23-19(25)22-15-8-10-24(11-9-15)13-14-4-2-1-3-5-14/h1-7,12,15H,8-11,13H2,(H2,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.915 g/mol  logS: -5.89227  SlogP: 4.6965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468325  Sterimol/B1: 2.78081  Sterimol/B2: 2.83442  Sterimol/B3: 4.46735
  Sterimol/B4: 6.74918  Sterimol/L: 19.0918 
 
 Surface and Volume Properties
  Accessible surface: 627.574  Positive charged surface: 358.073  Negative charged surface: 269.501  Volume: 346.875
  Hydrophobic surface: 539.87  Hydrophilic surface: 87.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01333953
ENAMINE-ZINC03256775