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PUBCHEM-ZINC03623416

 MMsINC code: MMs03025021
Type: Neutral
Formula: C16H20ClNO5S
SMILES:   Clc1ccc(OC(C(SCC(NC(=O)C)CC(O)=O)=O)(C)C)cc1
InChI:   InChI=1/C16H20ClNO5S/c1-10(19)18-12(8-14(20)21)9-24-15(22)16(2,3)23-13-6-4-11(17)5-7-13/h4-7,12H,8-9H2,1-3H3,(H,18,19)(H,20,21)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.857 g/mol  logS: -4.26085  SlogP: 2.7366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166305  Sterimol/B1: 1.969  Sterimol/B2: 3.40365  Sterimol/B3: 6.90975
  Sterimol/B4: 7.32214  Sterimol/L: 16.1403 
 
 Surface and Volume Properties
  Accessible surface: 613.267  Positive charged surface: 334.301  Negative charged surface: 278.966  Volume: 327.125
  Hydrophobic surface: 426.068  Hydrophilic surface: 187.199
 
 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


MMs03025022
PUBCHEM-ZINC03623416