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PUBCHEM-ZINC06504141

 MMsINC code: MMs03773248
Type: Neutral
Formula: C19H21N3S
SMILES:   s1c2cc(ccc2nc1-n1cccc1CN(CC=C)CC=C)C
InChI:   InChI=1/C19H21N3S/c1-4-10-21(11-5-2)14-16-7-6-12-22(16)19-20-17-9-8-15(3)13-18(17)23-19/h4-9,12-13H,1-2,10-11,14H2,3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.464 g/mol  logS: -4.32357  SlogP: 4.83582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146059  Sterimol/B1: 4.42172  Sterimol/B2: 4.62491  Sterimol/B3: 5.44244
  Sterimol/B4: 5.50741  Sterimol/L: 14.2175 
 
 Surface and Volume Properties
  Accessible surface: 563.587  Positive charged surface: 311.902  Negative charged surface: 251.685  Volume: 329.375
  Hydrophobic surface: 423.377  Hydrophilic surface: 140.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03773249
PUBCHEM-ZINC06504141