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IFLAB-ZINC00958413

 MMsINC code: MMs01982512
Type: Neutral
Formula: C21H23N3O4S
SMILES:   s1c2N=CN(C(CC)C(OC)=O)C(=O)c2c(C)c1C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C21H23N3O4S/c1-6-15(21(27)28-5)24-10-22-19-16(20(24)26)13(4)17(29-19)18(25)23-14-8-7-11(2)9-12(14)3/h7-10,15H,6H2,1-5H3,(H,23,25)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=87.0118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.498 g/mol  logS: -5.80167  SlogP: 3.99286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437438  Sterimol/B1: 2.31839  Sterimol/B2: 2.40788  Sterimol/B3: 5.98275
  Sterimol/B4: 6.83375  Sterimol/L: 21.2439 
 
 Surface and Volume Properties
  Accessible surface: 687.038  Positive charged surface: 424.726  Negative charged surface: 262.312  Volume: 383.75
  Hydrophobic surface: 566.234  Hydrophilic surface: 120.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.