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MICROSOURCE-ZINC03871630

 MMsINC code: MMs02188121
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)=154.786 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: 0.154406  Sterimol/B1: 2.50662  Sterimol/B2: 3.29476  Sterimol/B3: 6.20813
  Sterimol/B4: 11.2775  Sterimol/L: 15.9193 
 
 Surface and Volume Properties
  Accessible surface: 735.442  Positive charged surface: 404.471  Negative charged surface: 297.228  Volume: 418.25
  Hydrophobic surface: 440.717  Hydrophilic surface: 294.725
 
 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.