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CHEMDIV-ZINC03008523

 MMsINC code: MMs00901536
Type: Neutral
Formula: C21H27N3O3S
SMILES:   S1(=O)(=O)Cc2c(nn(-c3ccc(cc3)C)c2NC(=O)CCC2CCCCC2)C1
InChI:   InChI=1/C21H27N3O3S/c1-15-7-10-17(11-8-15)24-21(18-13-28(26,27)14-19(18)23-24)22-20(25)12-9-16-5-3-2-4-6-16/h7-8,10-11,16H,2-6,9,12-14H2,1H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -6.08452  SlogP: 4.44092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05602  Sterimol/B1: 2.19371  Sterimol/B2: 3.70811  Sterimol/B3: 3.93188
  Sterimol/B4: 12.476  Sterimol/L: 16.6908 
 
 Surface and Volume Properties
  Accessible surface: 682.135  Positive charged surface: 438.586  Negative charged surface: 243.549  Volume: 377.25
  Hydrophobic surface: 569.483  Hydrophilic surface: 112.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.