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IFLAB-ZINC04569301

 MMsINC code: MMs02059695
Type: Neutral
Formula: C21H31N3O4S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NC1CCCCCC1)c1ccc(cc1)C
InChI:   InChI=1/C21H31N3O4S/c1-16-10-12-19(13-11-16)29(27,28)24-14-6-9-18(24)15-22-20(25)21(26)23-17-7-4-2-3-5-8-17/h10-13,17-18H,2-9,14-15H2,1H3,(H,22,25)(H,23,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.562 g/mol  logS: -4.65624  SlogP: 2.10332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046002  Sterimol/B1: 2.16471  Sterimol/B2: 2.46108  Sterimol/B3: 5.56519
  Sterimol/B4: 10.6904  Sterimol/L: 17.9483 
 
 Surface and Volume Properties
  Accessible surface: 701.226  Positive charged surface: 471.533  Negative charged surface: 229.693  Volume: 400.875
  Hydrophobic surface: 561.031  Hydrophilic surface: 140.195
 
 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.