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IFLAB-ZINC00958448

 MMsINC code: MMs01982523
Type: Neutral
Formula: C21H23N3O4S
SMILES:   s1c2N=CN(C(C(OC(C)C)=O)C)C(=O)c2c(C)c1C(=O)Nc1ccccc1C
InChI:   InChI=1/C21H23N3O4S/c1-11(2)28-21(27)14(5)24-10-22-19-16(20(24)26)13(4)17(29-19)18(25)23-15-9-7-6-8-12(15)3/h6-11,14H,1-5H3,(H,23,25)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=85.7511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.498 g/mol  logS: -5.7804  SlogP: 4.07294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440142  Sterimol/B1: 2.02045  Sterimol/B2: 3.14646  Sterimol/B3: 5.01299
  Sterimol/B4: 6.75511  Sterimol/L: 21.2563 
 
 Surface and Volume Properties
  Accessible surface: 691.639  Positive charged surface: 406.713  Negative charged surface: 284.926  Volume: 384.25
  Hydrophobic surface: 532.6  Hydrophilic surface: 159.039
 
 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.