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ANALYTICONDISCOVERY-ZINC05397938

 MMsINC code: MMs00036115
Type: Neutral
Formula: C20H22N4O5S
SMILES:   s1cccc1C(=O)N1CCN(CC1C(=O)NC(C(OC)=O)C)C(=O)c1cccnc1
InChI:   InChI=1/C20H22N4O5S/c1-13(20(28)29-2)22-17(25)15-12-23(18(26)14-5-3-7-21-11-14)8-9-24(15)19(27)16-6-4-10-30-16/h3-7,10-11,13,15H,8-9,12H2,1-2H3,(H,22,25)/t13-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.485 g/mol  logS: -2.86482  SlogP: 0.7876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527887  Sterimol/B1: 3.44626  Sterimol/B2: 3.60028  Sterimol/B3: 6.15351
  Sterimol/B4: 6.91851  Sterimol/L: 18.7219 
 
 Surface and Volume Properties
  Accessible surface: 680.277  Positive charged surface: 450.417  Negative charged surface: 229.86  Volume: 382.375
  Hydrophobic surface: 536.406  Hydrophilic surface: 143.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.