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CHEMDIV-ZINC04918992

 MMsINC code: MMs00967096
Type: Neutral
Formula: C19H20N4O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc2OC(=O)N(c2cc1)CC(=O)NCc1ncccc1
InChI:   InChI=1/C19H20N4O5S/c24-18(21-12-14-5-1-2-8-20-14)13-23-16-7-6-15(11-17(16)28-19(23)25)29(26,27)22-9-3-4-10-22/h1-2,5-8,11H,3-4,9-10,12-13H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.458 g/mol  logS: -3.35756  SlogP: 1.7677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428216  Sterimol/B1: 2.54438  Sterimol/B2: 3.67462  Sterimol/B3: 4.38757
  Sterimol/B4: 7.76163  Sterimol/L: 20.6678 
 
 Surface and Volume Properties
  Accessible surface: 676.138  Positive charged surface: 431.215  Negative charged surface: 244.923  Volume: 364.125
  Hydrophobic surface: 485.499  Hydrophilic surface: 190.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.