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ENAMINE-ZINC03304716

 MMsINC code: MMs01360428
Type: Neutral
Formula: C14H14ClNO4S2
SMILES:   Clc1sc(cc1)C(=O)COC(=O)C1N2C(SC1)(CCC2=O)C
InChI:   InChI=1/C14H14ClNO4S2/c1-14-5-4-12(18)16(14)8(7-21-14)13(19)20-6-9(17)10-2-3-11(15)22-10/h2-3,8H,4-7H2,1H3/t8-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.854 g/mol  logS: -4.77318  SlogP: 2.5814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625327  Sterimol/B1: 2.3252  Sterimol/B2: 4.22181  Sterimol/B3: 4.97042
  Sterimol/B4: 5.84175  Sterimol/L: 16.7699 
 
 Surface and Volume Properties
  Accessible surface: 559.357  Positive charged surface: 260.053  Negative charged surface: 299.303  Volume: 296
  Hydrophobic surface: 404.856  Hydrophilic surface: 154.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.