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ENAMINE-ZINC03575635

 MMsINC code: MMs01515639
Type: Neutral
Formula: C20H19N3O5S
SMILES:   s1ccc(C)c1C(OCC(=O)C=1C(=O)N(C)C(=O)N(Cc2ccccc2)C=1N)=O
InChI:   InChI=1/C20H19N3O5S/c1-12-8-9-29-16(12)19(26)28-11-14(24)15-17(21)23(20(27)22(2)18(15)25)10-13-6-4-3-5-7-13/h3-9H,10-11,21H2,1-2H3

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Potential Energy
Epot(MMFF94)=57.7351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.454 g/mol  logS: -4.49924  SlogP: 2.31332  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0465968  Sterimol/B1: 3.42227  Sterimol/B2: 4.43015  Sterimol/B3: 4.81232
  Sterimol/B4: 6.27007  Sterimol/L: 18.7857 
 
 Surface and Volume Properties
  Accessible surface: 656.436  Positive charged surface: 386.662  Negative charged surface: 269.773  Volume: 366.75
  Hydrophobic surface: 507.747  Hydrophilic surface: 148.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.