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CHEMDIV-ZINC03008449

 MMsINC code: MMs00901481
Type: Neutral
Formula: C21H27N3O3S
SMILES:   S1(=O)(=O)Cc2c(nn(-c3ccccc3C)c2NC(=O)CCC2CCCCC2)C1
InChI:   InChI=1/C21H27N3O3S/c1-15-7-5-6-10-19(15)24-21(17-13-28(26,27)14-18(17)23-24)22-20(25)12-11-16-8-3-2-4-9-16/h5-7,10,16H,2-4,8-9,11-14H2,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=121.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -5.77107  SlogP: 4.44092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585552  Sterimol/B1: 2.59648  Sterimol/B2: 4.67628  Sterimol/B3: 5.63232
  Sterimol/B4: 8.47526  Sterimol/L: 17.0401 
 
 Surface and Volume Properties
  Accessible surface: 669.87  Positive charged surface: 437.28  Negative charged surface: 232.59  Volume: 378.5
  Hydrophobic surface: 556.76  Hydrophilic surface: 113.11
 
 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.