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IBS-ZINC01903011

MMsINC code: MMs01780388

Type: Neutral
Formula: C18H20N4O2S
SMILES:   S1\C(=C\c2ccc(OC)cc2)\C(=O)N=C1N1CCN(CC1)CCC#N
InChI:   InChI=1/C18H20N4O2S/c1-24-15-5-3-14(4-6-15)13-16-17(23)20-18(25-16)22-11-9-21(10-12-22)8-2-7-19/h3-6,13H,2,8-12H2,1H3/b16-13+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.4889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.45 g/mol  logS: -3.43584  SlogP: 2.19678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254392  Sterimol/B1: 2.95828  Sterimol/B2: 3.53696  Sterimol/B3: 3.83983
  Sterimol/B4: 5.05617  Sterimol/L: 22.144 
 
 Surface and Volume Properties
  Accessible surface: 630.551  Positive charged surface: 437.683  Negative charged surface: 192.868  Volume: 337
  Hydrophobic surface: 434.327  Hydrophilic surface: 196.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs01780389
IBS-ZINC01903011