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CHEMBRIDGE-ZINC00939659

 MMsINC code: MMs00646124
Type: Neutral
Formula: C19H22ClN3S
SMILES:   Clc1cc(N2CCN(CC2)C(=S)c2ccc(N(C)C)cc2)ccc1
InChI:   InChI=1/C19H22ClN3S/c1-21(2)17-8-6-15(7-9-17)19(24)23-12-10-22(11-13-23)18-5-3-4-16(20)14-18/h3-9,14H,10-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.925 g/mol  logS: -5.42921  SlogP: 3.9037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680489  Sterimol/B1: 2.62524  Sterimol/B2: 4.53396  Sterimol/B3: 5.13198
  Sterimol/B4: 6.53699  Sterimol/L: 17.7969 
 
 Surface and Volume Properties
  Accessible surface: 612.417  Positive charged surface: 378.03  Negative charged surface: 234.387  Volume: 347.75
  Hydrophobic surface: 540.188  Hydrophilic surface: 72.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.