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IFLAB-ZINC05153980

 MMsINC code: MMs02075684
Type: Neutral
Formula: C24H22N2O3S
SMILES:   S(=O)(=O)(Nc1ccccc1-c1ccccc1)c1cc2c3N(CCCc3c1)C(=O)C2C
InChI:   InChI=1/C24H22N2O3S/c1-16-21-15-19(14-18-10-7-13-26(23(18)21)24(16)27)30(28,29)25-22-12-6-5-11-20(22)17-8-3-2-4-9-17/h2-6,8-9,11-12,14-16,25H,7,10,13H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.517 g/mol  logS: -6.34048  SlogP: 4.55067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236004  Sterimol/B1: 2.27041  Sterimol/B2: 4.3169  Sterimol/B3: 5.61559
  Sterimol/B4: 9.29858  Sterimol/L: 13.6791 
 
 Surface and Volume Properties
  Accessible surface: 649.815  Positive charged surface: 381.506  Negative charged surface: 265.505  Volume: 385.125
  Hydrophobic surface: 523.355  Hydrophilic surface: 126.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.