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IBS-ZINC04785516

 MMsINC code: MMs01893007
Type: Neutral
Formula: C21H26N2O4S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OCC)=O)c1NC(=O)CNCc1ccccc1
InChI:   InChI=1/C21H26N2O4S/c1-4-26-20(25)18-15-10-21(2,3)27-13-16(15)28-19(18)23-17(24)12-22-11-14-8-6-5-7-9-14/h5-9,22H,4,10-13H2,1-3H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=113.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.90317  SlogP: 4.03717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469268  Sterimol/B1: 2.51038  Sterimol/B2: 3.00827  Sterimol/B3: 4.82466
  Sterimol/B4: 10.2515  Sterimol/L: 19.6769 
 
 Surface and Volume Properties
  Accessible surface: 715.137  Positive charged surface: 468.423  Negative charged surface: 246.714  Volume: 384.875
  Hydrophobic surface: 543.888  Hydrophilic surface: 171.249
 
 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.