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ENAMINE-ZINC05577800

 MMsINC code: MMs01624997
Type: Neutral
Formula: C21H25N3O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(C(=O)Nc2cc(NC(=O)C)ccc2)c(cc1)C
InChI:   InChI=1/C21H25N3O4S/c1-15-9-10-19(29(27,28)24-11-4-3-5-12-24)14-20(15)21(26)23-18-8-6-7-17(13-18)22-16(2)25/h6-10,13-14H,3-5,11-12H2,1-2H3,(H,22,25)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.514 g/mol  logS: -4.70595  SlogP: 3.38032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684285  Sterimol/B1: 2.2997  Sterimol/B2: 3.81024  Sterimol/B3: 4.32617
  Sterimol/B4: 8.94875  Sterimol/L: 19.2918 
 
 Surface and Volume Properties
  Accessible surface: 684.624  Positive charged surface: 427.565  Negative charged surface: 257.059  Volume: 384.875
  Hydrophobic surface: 553.501  Hydrophilic surface: 131.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.