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IFLAB-ZINC00958406

 MMsINC code: MMs01982508
Type: Neutral
Formula: C21H23N3O4S
SMILES:   s1c2N=CN(CC(OC(C)C)=O)C(=O)c2c(C)c1C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C21H23N3O4S/c1-11(2)28-16(25)9-24-10-22-20-17(21(24)27)14(5)18(29-20)19(26)23-15-7-6-12(3)8-13(15)4/h6-8,10-11H,9H2,1-5H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=79.4702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.498 g/mol  logS: -5.92711  SlogP: 3.99286  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0434065  Sterimol/B1: 2.94064  Sterimol/B2: 2.94373  Sterimol/B3: 4.72185
  Sterimol/B4: 5.72937  Sterimol/L: 21.6243 
 
 Surface and Volume Properties
  Accessible surface: 709.847  Positive charged surface: 429.741  Negative charged surface: 280.105  Volume: 384.125
  Hydrophobic surface: 545.127  Hydrophilic surface: 164.72
 
 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.