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ENAMINE-ZINC03313921

 MMsINC code: MMs01365692
Type: Neutral
Formula: C14H12ClNO3S
SMILES:   Clc1ccccc1NC(=O)COC(=O)c1sccc1C
InChI:   InChI=1/C14H12ClNO3S/c1-9-6-7-20-13(9)14(18)19-8-12(17)16-11-5-3-2-4-10(11)15/h2-7H,8H2,1H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.773 g/mol  logS: -4.46447  SlogP: 3.50542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145086  Sterimol/B1: 2.55796  Sterimol/B2: 3.08617  Sterimol/B3: 3.3787
  Sterimol/B4: 6.08233  Sterimol/L: 16.7842 
 
 Surface and Volume Properties
  Accessible surface: 534.479  Positive charged surface: 254.192  Negative charged surface: 280.287  Volume: 268
  Hydrophobic surface: 462.758  Hydrophilic surface: 71.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.