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IBS-ZINC02423798

 MMsINC code: MMs01859390
Type: Neutral
Formula: C21H29N3O6S
SMILES:   S(=O)(=O)(NC(C(=O)N1CCC(CC1)C(=O)N1CCCC1C(O)=O)C)c1ccc(cc1)C
InChI:   InChI=1/C21H29N3O6S/c1-14-5-7-17(8-6-14)31(29,30)22-15(2)19(25)23-12-9-16(10-13-23)20(26)24-11-3-4-18(24)21(27)28/h5-8,15-16,18,22H,3-4,9-13H2,1-2H3,(H,27,28)/t15-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.544 g/mol  logS: -3.01423  SlogP: 0.97602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860634  Sterimol/B1: 2.00463  Sterimol/B2: 3.50653  Sterimol/B3: 4.79058
  Sterimol/B4: 9.3982  Sterimol/L: 17.8529 
 
 Surface and Volume Properties
  Accessible surface: 707.086  Positive charged surface: 444.949  Negative charged surface: 262.137  Volume: 410.75
  Hydrophobic surface: 487.57  Hydrophilic surface: 219.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01859391
IBS-ZINC02423798