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MICROSOURCE-ZINC01531001

 MMsINC code: MMs02187822
Type: Neutral
Formula: C21H27N3O7S
SMILES:   S1C2N(C(C(OC(OC(OCC)=O)C)=O)C1(C)C)C(=O)C2NC(=O)C(N)c1ccccc1
InChI:   InChI=1/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11-,13-,14+,15-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.527 g/mol  logS: -4.54197  SlogP: 1.3913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104406  Sterimol/B1: 2.58118  Sterimol/B2: 3.28612  Sterimol/B3: 6.17396
  Sterimol/B4: 10.0967  Sterimol/L: 18.1042 
 
 Surface and Volume Properties
  Accessible surface: 743.236  Positive charged surface: 426.369  Negative charged surface: 294.29  Volume: 419.125
  Hydrophobic surface: 448.207  Hydrophilic surface: 295.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.