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PUBCHEM-ZINC05880043

 MMsINC code: MMs03426287
Type: Neutral
Formula: C18H21N3OS
SMILES:   S=C(N(Cc1ccc(OC)cc1)Cc1cccnc1)NCC=C
InChI:   InChI=1/C18H21N3OS/c1-3-10-20-18(23)21(14-16-5-4-11-19-12-16)13-15-6-8-17(22-2)9-7-15/h3-9,11-12H,1,10,13-14H2,2H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.452 g/mol  logS: -3.77619  SlogP: 3.6857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871256  Sterimol/B1: 2.40315  Sterimol/B2: 5.0983  Sterimol/B3: 5.61093
  Sterimol/B4: 6.16728  Sterimol/L: 15.8931 
 
 Surface and Volume Properties
  Accessible surface: 588.237  Positive charged surface: 386.348  Negative charged surface: 201.889  Volume: 330.375
  Hydrophobic surface: 450.097  Hydrophilic surface: 138.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.