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PUBCHEM-ZINC02069646

 MMsINC code: MMs02869059
Type: Neutral
Formula: C20H28N4O3S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)C(CCCC)CC)cc1
InChI:   InChI=1/C20H28N4O3S/c1-5-7-8-16(6-2)19(25)23-17-9-11-18(12-10-17)28(26,27)24-20-21-14(3)13-15(4)22-20/h9-13,16H,5-8H2,1-4H3,(H,23,25)(H,21,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.1811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.535 g/mol  logS: -5.85197  SlogP: 4.04914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627294  Sterimol/B1: 3.42478  Sterimol/B2: 3.58993  Sterimol/B3: 4.37849
  Sterimol/B4: 8.15157  Sterimol/L: 19.6864 
 
 Surface and Volume Properties
  Accessible surface: 707.735  Positive charged surface: 454.551  Negative charged surface: 253.184  Volume: 386.625
  Hydrophobic surface: 525.777  Hydrophilic surface: 181.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.