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SPECS-ZINC04650819

 MMsINC code: MMs03941021
Type: Neutral
Formula: C21H24N2OS
SMILES:   S\1C=C(N(CCCO)/C/1=N\c1cc(ccc1)C)c1ccc(cc1)CC
InChI:   InChI=1/C21H24N2OS/c1-3-17-8-10-18(11-9-17)20-15-25-21(23(20)12-5-13-24)22-19-7-4-6-16(2)14-19/h4,6-11,14-15,24H,3,5,12-13H2,1-2H3/b22-21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.502 g/mol  logS: -5.74503  SlogP: 4.97469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666417  Sterimol/B1: 3.79471  Sterimol/B2: 3.80795  Sterimol/B3: 5.39147
  Sterimol/B4: 5.45676  Sterimol/L: 18.9764 
 
 Surface and Volume Properties
  Accessible surface: 644.98  Positive charged surface: 407.878  Negative charged surface: 237.103  Volume: 356.25
  Hydrophobic surface: 524.327  Hydrophilic surface: 120.653
 
 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: no related molecules available.