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PUBCHEM-ZINC06380776

 MMsINC code: MMs03694754
Type: Neutral
Formula: C21H24N4O3S
SMILES:   s1cc(nc1C1CCN(CC1)C(=O)CCc1[nH]c2c(n1)cccc2)C(OCC)=O
InChI:   InChI=1/C21H24N4O3S/c1-2-28-21(27)17-13-29-20(24-17)14-9-11-25(12-10-14)19(26)8-7-18-22-15-5-3-4-6-16(15)23-18/h3-6,13-14H,2,7-12H2,1H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.514 g/mol  logS: -3.43955  SlogP: 3.53487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453693  Sterimol/B1: 2.15049  Sterimol/B2: 4.4136  Sterimol/B3: 5.92696
  Sterimol/B4: 6.89969  Sterimol/L: 22.6983 
 
 Surface and Volume Properties
  Accessible surface: 722.535  Positive charged surface: 476.68  Negative charged surface: 245.855  Volume: 384.25
  Hydrophobic surface: 572.086  Hydrophilic surface: 150.449
 
 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.