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ENAMINE-ZINC04846012

 MMsINC code: MMs01557047
Type: Tautomer
Formula: C20H23N3O3S
SMILES:   s1cccc1C(=O)C1C(N(CCN(CC)CC)C(=O)C1=O)c1ccncc1
InChI:   InChI=1/C20H23N3O3S/c1-3-22(4-2)11-12-23-17(14-7-9-21-10-8-14)16(19(25)20(23)26)18(24)15-6-5-13-27-15/h5-10,13,16-17H,3-4,11-12H2,1-2H3/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.488 g/mol  logS: -2.86178  SlogP: 2.5319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11986  Sterimol/B1: 2.73236  Sterimol/B2: 5.46983  Sterimol/B3: 5.61276
  Sterimol/B4: 6.07831  Sterimol/L: 16.7982 
 
 Surface and Volume Properties
  Accessible surface: 646.039  Positive charged surface: 394.435  Negative charged surface: 251.604  Volume: 363.625
  Hydrophobic surface: 492.145  Hydrophilic surface: 153.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01557046
ENAMINE-ZINC04846012