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IBS-ZINC02352631

 MMsINC code: MMs01840863
Type: Neutral
Formula: C17H15N3O2S2
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)\C(=C/c1sccc1)\C#N
InChI:   InChI=1/C17H15N3O2S2/c18-9-10(8-11-4-3-7-23-11)16(22)20-17-14(15(19)21)12-5-1-2-6-13(12)24-17/h3-4,7-8H,1-2,5-6H2,(H2,19,21)(H,20,22)/b10-8-

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Potential Energy
Epot(MMFF94)=76.4503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.458 g/mol  logS: -5.36026  SlogP: 3.33292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047941  Sterimol/B1: 2.46344  Sterimol/B2: 3.14106  Sterimol/B3: 3.63504
  Sterimol/B4: 8.61936  Sterimol/L: 14.8686 
 
 Surface and Volume Properties
  Accessible surface: 580.587  Positive charged surface: 330.668  Negative charged surface: 249.919  Volume: 315.375
  Hydrophobic surface: 398.341  Hydrophilic surface: 182.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.