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ENAMINE-ZINC03517791

 MMsINC code: MMs01487172
Type: Neutral
Formula: C23H31N3O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NC(C(C)C)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C23H31N3O4S/c1-6-26(7-2)31(29,30)20-10-8-9-18(15-20)22(27)25-21(16(3)4)23(28)24-19-13-11-17(5)12-14-19/h8-16,21H,6-7H2,1-5H3,(H,24,28)(H,25,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.584 g/mol  logS: -5.30009  SlogP: 3.41862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853779  Sterimol/B1: 2.53784  Sterimol/B2: 3.76186  Sterimol/B3: 7.13269
  Sterimol/B4: 7.93237  Sterimol/L: 20.6805 
 
 Surface and Volume Properties
  Accessible surface: 745.514  Positive charged surface: 448.428  Negative charged surface: 297.086  Volume: 430.125
  Hydrophobic surface: 566.602  Hydrophilic surface: 178.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.