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ENAMINE-ZINC03531756

 MMsINC code: MMs01494089
Type: Neutral
Formula: C20H22N4O4S
SMILES:   S(CC(=O)NC(=O)c1n(ccc1)C)C1=Nc2c(cccc2)C(=O)N1C(COC)C
InChI:   InChI=1/C20H22N4O4S/c1-13(11-28-3)24-19(27)14-7-4-5-8-15(14)21-20(24)29-12-17(25)22-18(26)16-9-6-10-23(16)2/h4-10,13H,11-12H2,1-3H3,(H,22,25,26)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.486 g/mol  logS: -4.42108  SlogP: 2.5523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592466  Sterimol/B1: 2.27901  Sterimol/B2: 3.51781  Sterimol/B3: 7.17214
  Sterimol/B4: 9.01991  Sterimol/L: 18.0067 
 
 Surface and Volume Properties
  Accessible surface: 698.884  Positive charged surface: 463.161  Negative charged surface: 235.722  Volume: 379.875
  Hydrophobic surface: 530.925  Hydrophilic surface: 167.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.