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NIH-ZINC06530630

 MMsINC code: MMs02539227
Type: Neutral
Formula: C22H24N2O5S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)cc(cc2)C)CCCO)c1cc(ccc1)C(=O)C
InChI:   InChI=1/C22H24N2O5S/c1-15-7-8-18-12-19(22(27)23-21(18)11-15)14-24(9-4-10-25)30(28,29)20-6-3-5-17(13-20)16(2)26/h3,5-8,11-13,25H,4,9-10,14H2,1-2H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.509 g/mol  logS: -4.7181  SlogP: 2.60642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126188  Sterimol/B1: 2.30892  Sterimol/B2: 3.47708  Sterimol/B3: 5.16827
  Sterimol/B4: 8.05125  Sterimol/L: 16.5277 
 
 Surface and Volume Properties
  Accessible surface: 624.483  Positive charged surface: 373.159  Negative charged surface: 251.324  Volume: 388
  Hydrophobic surface: 437.561  Hydrophilic surface: 186.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.