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PUBCHEM-ZINC01064031

 MMsINC code: MMs02763085
Type: Neutral
Formula: C24H31N3O4S
SMILES:   S(=O)(=O)(N(C(C(=O)Nc1ccccc1C(=O)NC1CCCCC1)C)c1ccc(cc1)C)C
InChI:   InChI=1/C24H31N3O4S/c1-17-13-15-20(16-14-17)27(32(3,30)31)18(2)23(28)26-22-12-8-7-11-21(22)24(29)25-19-9-5-4-6-10-19/h7-8,11-16,18-19H,4-6,9-10H2,1-3H3,(H,25,29)(H,26,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.595 g/mol  logS: -5.71327  SlogP: 3.85072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812496  Sterimol/B1: 3.45969  Sterimol/B2: 4.93237  Sterimol/B3: 5.25909
  Sterimol/B4: 7.49597  Sterimol/L: 19.6409 
 
 Surface and Volume Properties
  Accessible surface: 745.615  Positive charged surface: 463.747  Negative charged surface: 281.868  Volume: 436.25
  Hydrophobic surface: 633.69  Hydrophilic surface: 111.925
 
 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.