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AURORAFEINCHEMIE-ZINC06664325

 MMsINC code: MMs00477346
Type: Neutral
Formula: C21H25N3OS
SMILES:   S(CCC(NC(=O)C(CC)c1ccccc1)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C21H25N3OS/c1-3-16(15-9-5-4-6-10-15)21(25)24-19(13-14-26-2)20-22-17-11-7-8-12-18(17)23-20/h4-12,16,19H,3,13-14H2,1-2H3,(H,22,23)(H,24,25)/t16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.517 g/mol  logS: -5.52254  SlogP: 4.7626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589261  Sterimol/B1: 2.36033  Sterimol/B2: 3.11152  Sterimol/B3: 4.16572
  Sterimol/B4: 10.8621  Sterimol/L: 18.0139 
 
 Surface and Volume Properties
  Accessible surface: 652.78  Positive charged surface: 393.988  Negative charged surface: 258.792  Volume: 367.875
  Hydrophobic surface: 542.262  Hydrophilic surface: 110.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.