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ENAMINE-ZINC02658300

 MMsINC code: MMs01280520
Type: Neutral
Formula: C19H18N4O3S2
SMILES:   s1c(nnc1SCC(=O)NCc1cc2OCOc2cc1)NCc1ccccc1
InChI:   InChI=1/C19H18N4O3S2/c24-17(20-10-14-6-7-15-16(8-14)26-12-25-15)11-27-19-23-22-18(28-19)21-9-13-4-2-1-3-5-13/h1-8H,9-12H2,(H,20,24)(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.51 g/mol  logS: -6.40616  SlogP: 3.8202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270179  Sterimol/B1: 3.51947  Sterimol/B2: 4.12721  Sterimol/B3: 4.24337
  Sterimol/B4: 5.52073  Sterimol/L: 24.2218 
 
 Surface and Volume Properties
  Accessible surface: 713.623  Positive charged surface: 406.553  Negative charged surface: 307.07  Volume: 367.375
  Hydrophobic surface: 495.793  Hydrophilic surface: 217.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.