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AURORAFEINCHEMIE-ZINC05390681

 MMsINC code: MMs00475070
Type: Neutral
Formula: C21H27N3O4S
SMILES:   S(CCC(NC(=O)C1CCC(CC1)CN1C=Nc2c(cccc2)C1=O)C(O)=O)C
InChI:   InChI=1/C21H27N3O4S/c1-29-11-10-18(21(27)28)23-19(25)15-8-6-14(7-9-15)12-24-13-22-17-5-3-2-4-16(17)20(24)26/h2-5,13-15,18H,6-12H2,1H3,(H,23,25)(H,27,28)/t14-,15+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.53 g/mol  logS: -4.13253  SlogP: 2.9311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652527  Sterimol/B1: 2.54805  Sterimol/B2: 3.66916  Sterimol/B3: 3.79358
  Sterimol/B4: 10.4364  Sterimol/L: 18.4253 
 
 Surface and Volume Properties
  Accessible surface: 667.948  Positive charged surface: 416.848  Negative charged surface: 251.099  Volume: 392.75
  Hydrophobic surface: 464.547  Hydrophilic surface: 203.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00475071
AURORAFEINCHEMIE-ZINC05390681