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CHEMBLOCK-ZINC04580875

 MMsINC code: MMs00559348
Type: Neutral
Formula: C19H23NO5S
SMILES:   S(=O)(=O)(NC(CC(O)=O)c1ccc(OC(C)C)cc1)Cc1ccccc1
InChI:   InChI=1/C19H23NO5S/c1-14(2)25-17-10-8-16(9-11-17)18(12-19(21)22)20-26(23,24)13-15-6-4-3-5-7-15/h3-11,14,18,20H,12-13H2,1-2H3,(H,21,22)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.461 g/mol  logS: -3.51736  SlogP: 3.4711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070508  Sterimol/B1: 2.31352  Sterimol/B2: 3.59532  Sterimol/B3: 4.99246
  Sterimol/B4: 9.26723  Sterimol/L: 18.1334 
 
 Surface and Volume Properties
  Accessible surface: 642.592  Positive charged surface: 375.265  Negative charged surface: 267.327  Volume: 349.75
  Hydrophobic surface: 448.723  Hydrophilic surface: 193.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00559349
CHEMBLOCK-ZINC04580875