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AURORAFEINCHEMIE-ZINC06744845

 MMsINC code: MMs00480927
Type: Neutral
Formula: C19H31NO4S
SMILES:   S1(=O)(=O)CC(NCc2cc(C(C)(C)C)c(O)c(c2)C(C)(C)C)C(O)C1
InChI:   InChI=1/C19H31NO4S/c1-18(2,3)13-7-12(8-14(17(13)22)19(4,5)6)9-20-15-10-25(23,24)11-16(15)21/h7-8,15-16,20-22H,9-11H2,1-6H3/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.526 g/mol  logS: -4.23316  SlogP: 2.5011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997951  Sterimol/B1: 2.39781  Sterimol/B2: 3.12316  Sterimol/B3: 4.3382
  Sterimol/B4: 9.77394  Sterimol/L: 14.8553 
 
 Surface and Volume Properties
  Accessible surface: 632.325  Positive charged surface: 409.669  Negative charged surface: 222.655  Volume: 359.125
  Hydrophobic surface: 389.066  Hydrophilic surface: 243.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00480928
AURORAFEINCHEMIE-ZINC06744845