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ENAMINE-ZINC06647404

 MMsINC code: MMs01689453
Type: Neutral
Formula: C20H22N4O4S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1cc(ccc1)C(=O)Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H22N4O4S/c1-13-11-24(12-14(2)28-13)29(26,27)16-7-5-6-15(10-16)19(25)23-20-21-17-8-3-4-9-18(17)22-20/h3-10,13-14H,11-12H2,1-2H3,(H2,21,22,23,25)/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.486 g/mol  logS: -5.23577  SlogP: 2.6131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686599  Sterimol/B1: 2.02098  Sterimol/B2: 3.917  Sterimol/B3: 5.56367
  Sterimol/B4: 9.16679  Sterimol/L: 19.212 
 
 Surface and Volume Properties
  Accessible surface: 669.886  Positive charged surface: 397.424  Negative charged surface: 272.462  Volume: 370.5
  Hydrophobic surface: 464.681  Hydrophilic surface: 205.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.