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ENAMINE-ZINC03455026

 MMsINC code: MMs01453469
Type: Neutral
Formula: C18H18N4O4S2
SMILES:   s1ccc(C(=O)N)c1NC(=O)CSC1=Nc2c(cccc2)C(=O)N1CCCO
InChI:   InChI=1/C18H18N4O4S2/c19-15(25)12-6-9-27-16(12)21-14(24)10-28-18-20-13-5-2-1-4-11(13)17(26)22(18)7-3-8-23/h1-2,4-6,9,23H,3,7-8,10H2,(H2,19,25)(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.498 g/mol  logS: -5.34609  SlogP: 2.0446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184487  Sterimol/B1: 2.97094  Sterimol/B2: 2.99323  Sterimol/B3: 3.18586
  Sterimol/B4: 11.082  Sterimol/L: 16.9189 
 
 Surface and Volume Properties
  Accessible surface: 668.849  Positive charged surface: 395.396  Negative charged surface: 273.453  Volume: 360.375
  Hydrophobic surface: 427.481  Hydrophilic surface: 241.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.