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CHEMDIV-ZINC06797517

 MMsINC code: MMs01026013
Type: Neutral
Formula: C21H20N4O2S
SMILES:   S(C)c1cc(NC(=O)CCCN2c3ncccc3-n3c(ccc3)C2=O)ccc1
InChI:   InChI=1/C21H20N4O2S/c1-28-16-7-2-6-15(14-16)23-19(26)10-5-13-25-20-17(8-3-11-22-20)24-12-4-9-18(24)21(25)27/h2-4,6-9,11-12,14H,5,10,13H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.483 g/mol  logS: -4.07203  SlogP: 3.9733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592139  Sterimol/B1: 2.48952  Sterimol/B2: 5.1113  Sterimol/B3: 5.23493
  Sterimol/B4: 5.58675  Sterimol/L: 20.4328 
 
 Surface and Volume Properties
  Accessible surface: 664.003  Positive charged surface: 381.598  Negative charged surface: 282.405  Volume: 365.25
  Hydrophobic surface: 510.771  Hydrophilic surface: 153.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.