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ENAMINE-ZINC03257715

 MMsINC code: MMs01334626
Type: Neutral
Formula: C24H25N3O6S
SMILES:   S(CCC(N1C(=O)c2c(cccc2)C1=O)C(OC(C(=O)Nc1ccc(NC(=O)C)cc1)C)=
O)C
InChI:   InChI=1/C24H25N3O6S/c1-14(21(29)26-17-10-8-16(9-11-17)25-15(2)28)33-24(32)20(12-13-34-3)27-22(30)18-6-4-5-7-19(18)23(27)31/h4-11,14,20H,12-13H2,1-3H3,(H,25,28)(H,26,29)/t14-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.545 g/mol  logS: -6.06964  SlogP: 2.9331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538318  Sterimol/B1: 1.969  Sterimol/B2: 3.7305  Sterimol/B3: 6.94754
  Sterimol/B4: 8.45104  Sterimol/L: 22.9388 
 
 Surface and Volume Properties
  Accessible surface: 803.415  Positive charged surface: 451.693  Negative charged surface: 351.721  Volume: 440.5
  Hydrophobic surface: 571.828  Hydrophilic surface: 231.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.