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NCID-ZINC01756082

 MMsINC code: MMs02364668
Type: Neutral
Formula: C21H26N4O3S
SMILES:   S(\C(=C(/N(Cc1cnc(nc1N)C)C=O)\C)\CCO)CCC(=O)c1ccccc1
InChI:   InChI=1/C21H26N4O3S/c1-15(25(14-27)13-18-12-23-16(2)24-21(18)22)20(8-10-26)29-11-9-19(28)17-6-4-3-5-7-17/h3-7,12,14,26H,8-11,13H2,1-2H3,(H2,22,23,24)/b20-15+

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Potential Energy
Epot(MMFF94)=94.8094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.53 g/mol  logS: -3.5453  SlogP: 3.21212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677149  Sterimol/B1: 2.40244  Sterimol/B2: 3.56126  Sterimol/B3: 5.37584
  Sterimol/B4: 7.79448  Sterimol/L: 21.4458 
 
 Surface and Volume Properties
  Accessible surface: 700.309  Positive charged surface: 450.342  Negative charged surface: 249.968  Volume: 396.875
  Hydrophobic surface: 477.34  Hydrophilic surface: 222.969
 
 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.