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PUBCHEM-ZINC02887345

 MMsINC code: MMs02954411
Type: Neutral
Formula: C23H31N3O4S
SMILES:   S(=O)(=O)(N(C(C(=O)Nc1ccccc1C(=O)NCC(C)C)C)c1cc(cc(c1)C)C)C
InChI:   InChI=1/C23H31N3O4S/c1-15(2)14-24-23(28)20-9-7-8-10-21(20)25-22(27)18(5)26(31(6,29)30)19-12-16(3)11-17(4)13-19/h7-13,15,18H,14H2,1-6H3,(H,24,28)(H,25,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.584 g/mol  logS: -5.4468  SlogP: 3.48244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114556  Sterimol/B1: 3.68429  Sterimol/B2: 4.19119  Sterimol/B3: 6.81254
  Sterimol/B4: 7.83725  Sterimol/L: 18.4651 
 
 Surface and Volume Properties
  Accessible surface: 740.444  Positive charged surface: 452.421  Negative charged surface: 288.023  Volume: 428.25
  Hydrophobic surface: 586.497  Hydrophilic surface: 153.947
 
 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.