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IBS-ZINC02323512

 MMsINC code: MMs01832228
Type: Neutral
Formula: C21H26N2O6S2
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OCC)=O)c1NC(=O)CNS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C21H26N2O6S2/c1-5-28-20(25)18-15-10-21(3,4)29-12-16(15)30-19(18)23-17(24)11-22-31(26,27)14-8-6-13(2)7-9-14/h6-9,22H,5,10-12H2,1-4H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=89.7266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.579 g/mol  logS: -5.47457  SlogP: 3.26789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063822  Sterimol/B1: 2.54481  Sterimol/B2: 3.49152  Sterimol/B3: 5.8181
  Sterimol/B4: 9.90704  Sterimol/L: 20.2474 
 
 Surface and Volume Properties
  Accessible surface: 749.67  Positive charged surface: 450.337  Negative charged surface: 299.333  Volume: 415.25
  Hydrophobic surface: 516.652  Hydrophilic surface: 233.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.