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ENAMINE-ZINC00632119

 MMsINC code: MMs01234454
Type: Neutral
Formula: C17H15N3O2S2
SMILES:   s1cc(c2c1N=C(SCC(=O)N)N(CC=C)C2=O)-c1ccccc1
InChI:   InChI=1/C17H15N3O2S2/c1-2-8-20-16(22)14-12(11-6-4-3-5-7-11)9-23-15(14)19-17(20)24-10-13(18)21/h2-7,9H,1,8,10H2,(H2,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.458 g/mol  logS: -6.29948  SlogP: 3.2629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359307  Sterimol/B1: 2.11137  Sterimol/B2: 2.48923  Sterimol/B3: 3.49712
  Sterimol/B4: 9.26941  Sterimol/L: 17.1406 
 
 Surface and Volume Properties
  Accessible surface: 583.372  Positive charged surface: 320.62  Negative charged surface: 262.753  Volume: 319.375
  Hydrophobic surface: 379.56  Hydrophilic surface: 203.812
 
 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: no related molecules available.