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CHEMBRIDGE-ZINC02495381

 MMsINC code: MMs00711396
Type: Neutral
Formula: C18H17N3O2S
SMILES:   S(CC=C)C1=NC(=C(C#N)C(=O)N1CC=C)c1ccc(OC)cc1
InChI:   InChI=1/C18H17N3O2S/c1-4-10-21-17(22)15(12-19)16(20-18(21)24-11-5-2)13-6-8-14(23-3)9-7-13/h4-9H,1-2,10-11H2,3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.419 g/mol  logS: -5.10495  SlogP: 3.23328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687282  Sterimol/B1: 2.9123  Sterimol/B2: 4.12755  Sterimol/B3: 6.19601
  Sterimol/B4: 6.34398  Sterimol/L: 16.3358 
 
 Surface and Volume Properties
  Accessible surface: 607.354  Positive charged surface: 368.265  Negative charged surface: 239.089  Volume: 326.5
  Hydrophobic surface: 369.229  Hydrophilic surface: 238.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.