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PUBCHEM-ZINC02874403

 MMsINC code: MMs02949984
Type: Neutral
Formula: C23H31N3O4S
SMILES:   S(=O)(=O)(N(C(C(=O)Nc1ccccc1C(=O)NC(CC)C)C)c1cc(cc(c1)C)C)C
InChI:   InChI=1/C23H31N3O4S/c1-7-17(4)24-23(28)20-10-8-9-11-21(20)25-22(27)18(5)26(31(6,29)30)19-13-15(2)12-16(3)14-19/h8-14,17-18H,7H2,1-6H3,(H,24,28)(H,25,27)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.584 g/mol  logS: -5.57224  SlogP: 3.62494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166011  Sterimol/B1: 2.85189  Sterimol/B2: 3.76234  Sterimol/B3: 7.6157
  Sterimol/B4: 7.65368  Sterimol/L: 16.7312 
 
 Surface and Volume Properties
  Accessible surface: 736.965  Positive charged surface: 444.102  Negative charged surface: 292.863  Volume: 429
  Hydrophobic surface: 584.029  Hydrophilic surface: 152.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.