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CHEMDIV-ZINC04763932

 MMsINC code: MMs00949974
Type: Neutral
Formula: C22H26N4O3S
SMILES:   s1c2c(NC(=O)N(CC3CCC(CC3)C(=O)N(CCc3ncccc3)C)C2=O)cc1
InChI:   InChI=1/C22H26N4O3S/c1-25(12-9-17-4-2-3-11-23-17)20(27)16-7-5-15(6-8-16)14-26-21(28)19-18(10-13-30-19)24-22(26)29/h2-4,10-11,13,15-16H,5-9,12,14H2,1H3,(H,24,29)/t15-,16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.541 g/mol  logS: -3.21804  SlogP: 3.63827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586162  Sterimol/B1: 2.59462  Sterimol/B2: 3.65587  Sterimol/B3: 5.98537
  Sterimol/B4: 6.03619  Sterimol/L: 21.3516 
 
 Surface and Volume Properties
  Accessible surface: 693.214  Positive charged surface: 447.865  Negative charged surface: 245.349  Volume: 395.875
  Hydrophobic surface: 577.011  Hydrophilic surface: 116.203
 
 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.