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CHEMDIV-ZINC06798585

 MMsINC code: MMs01026927
Type: Neutral
Formula: C19H15N5O4S
SMILES:   s1cccc1-c1nn2c(c1)C(=O)N(N=C2)CC(=O)NCc1cc2OCOc2cc1
InChI:   InChI=1/C19H15N5O4S/c25-18(20-8-12-3-4-15-16(6-12)28-11-27-15)9-23-19(26)14-7-13(17-2-1-5-29-17)22-24(14)10-21-23/h1-7,10H,8-9,11H2,(H,20,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.426 g/mol  logS: -4.46041  SlogP: 2.1703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192906  Sterimol/B1: 2.4792  Sterimol/B2: 4.04119  Sterimol/B3: 4.2698
  Sterimol/B4: 5.10257  Sterimol/L: 22.8661 
 
 Surface and Volume Properties
  Accessible surface: 668.233  Positive charged surface: 387.942  Negative charged surface: 280.291  Volume: 349.875
  Hydrophobic surface: 448.28  Hydrophilic surface: 219.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.