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ENAMINE-ZINC05021024

 MMsINC code: MMs01576712
Type: Neutral
Formula: C21H22N4O3S
SMILES:   S(CC(=O)NCC(=O)Nc1c(cc(cc1C)C)C)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C21H22N4O3S/c1-13-9-14(2)19(15(3)10-13)23-17(26)11-22-18(27)12-29-21-25-24-20(28-21)16-7-5-4-6-8-16/h4-10H,11-12H2,1-3H3,(H,22,27)(H,23,26)

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Potential Energy
Epot(MMFF94)=107.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -7.93891  SlogP: 3.50886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225922  Sterimol/B1: 2.53717  Sterimol/B2: 2.95617  Sterimol/B3: 4.89155
  Sterimol/B4: 6.40779  Sterimol/L: 24.3633 
 
 Surface and Volume Properties
  Accessible surface: 722.045  Positive charged surface: 413.86  Negative charged surface: 308.185  Volume: 383.375
  Hydrophobic surface: 534.721  Hydrophilic surface: 187.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.