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CHEMDIV-ZINC01971150

 MMsINC code: MMs00869640
Type: Neutral
Formula: C20H21N3O5S
SMILES:   s1c2N=CN(CC(=O)Nc3ccc(OCC)cc3)C(=O)c2c(C)c1C(OCC)=O
InChI:   InChI=1/C20H21N3O5S/c1-4-27-14-8-6-13(7-9-14)22-15(24)10-23-11-21-18-16(19(23)25)12(3)17(29-18)20(26)28-5-2/h6-9,11H,4-5,10H2,1-3H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=85.3054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.47 g/mol  logS: -5.3431  SlogP: 3.38622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366877  Sterimol/B1: 2.16597  Sterimol/B2: 3.60121  Sterimol/B3: 4.48027
  Sterimol/B4: 7.89936  Sterimol/L: 23.0514 
 
 Surface and Volume Properties
  Accessible surface: 707.179  Positive charged surface: 449.928  Negative charged surface: 257.251  Volume: 376
  Hydrophobic surface: 518.947  Hydrophilic surface: 188.232
 
 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.