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IBS-ZINC02398502

 MMsINC code: MMs01851008
Type: Neutral
Formula: C23H36N4O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(C(C)C)C(=O)N1CCN(CC1)C)c1ccc(cc1
)C
InChI:   InChI=1/C23H36N4O4S/c1-17(2)21(23(29)26-15-13-25(4)14-16-26)24-22(28)19-9-11-27(12-10-19)32(30,31)20-7-5-18(3)6-8-20/h5-8,17,19,21H,9-16H2,1-4H3,(H,24,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.631 g/mol  logS: -3.09785  SlogP: 1.31052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122652  Sterimol/B1: 2.06632  Sterimol/B2: 2.59649  Sterimol/B3: 5.90246
  Sterimol/B4: 10.069  Sterimol/L: 16.1831 
 
 Surface and Volume Properties
  Accessible surface: 742.487  Positive charged surface: 533.452  Negative charged surface: 209.035  Volume: 448.125
  Hydrophobic surface: 605.402  Hydrophilic surface: 137.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01851009
IBS-ZINC02398502