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NIH-ZINC04166553

 MMsINC code: MMs02533028
Type: Neutral
Formula: C24H31N3O3S
SMILES:   S(=O)(=O)(N1CCCCC1C(=O)N1CCN(CC1)Cc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C24H31N3O3S/c1-20-10-12-22(13-11-20)31(29,30)27-14-6-5-9-23(27)24(28)26-17-15-25(16-18-26)19-21-7-3-2-4-8-21/h2-4,7-8,10-13,23H,5-6,9,14-19H2,1H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.596 g/mol  logS: -4.40772  SlogP: 3.14902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105178  Sterimol/B1: 2.47243  Sterimol/B2: 4.11631  Sterimol/B3: 4.59351
  Sterimol/B4: 8.34373  Sterimol/L: 19.0812 
 
 Surface and Volume Properties
  Accessible surface: 688.748  Positive charged surface: 472.703  Negative charged surface: 216.045  Volume: 421.75
  Hydrophobic surface: 640.941  Hydrophilic surface: 47.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02533029
NIH-ZINC04166553