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CHEMBRIDGE-ZINC00147998

 MMsINC code: MMs00591877
Type: Neutral
Formula: C18H21N3OS
SMILES:   S\1c2c(N/C/1=C(\C(=O)CN(C)C1CCCCC1)/C#N)cccc2
InChI:   InChI=1/C18H21N3OS/c1-21(13-7-3-2-4-8-13)12-16(22)14(11-19)18-20-15-9-5-6-10-17(15)23-18/h5-6,9-10,13,20H,2-4,7-8,12H2,1H3/b18-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.452 g/mol  logS: -4.47054  SlogP: 3.77298  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0377841  Sterimol/B1: 2.37522  Sterimol/B2: 2.50308  Sterimol/B3: 4.69219
  Sterimol/B4: 6.92401  Sterimol/L: 18.4187 
 
 Surface and Volume Properties
  Accessible surface: 580.53  Positive charged surface: 380.329  Negative charged surface: 200.2  Volume: 319.25
  Hydrophobic surface: 442.09  Hydrophilic surface: 138.44
 
 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


MMs00591878
CHEMBRIDGE-ZINC00147998