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PUBCHEM-ZINC02935123

 MMsINC code: MMs02962407
Type: Neutral
Formula: C17H11Cl2NO4S2
SMILES:   Clc1cc(ccc1Cl)-c1oc(cc1)\C=C\1/SC(=S)N(CCC(O)=O)C/1=O
InChI:   InChI=1/C17H11Cl2NO4S2/c18-11-3-1-9(7-12(11)19)13-4-2-10(24-13)8-14-16(23)20(17(25)26-14)6-5-15(21)22/h1-4,7-8H,5-6H2,(H,21,22)/b14-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.316 g/mol  logS: -7.73104  SlogP: 4.9293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187583  Sterimol/B1: 3.04951  Sterimol/B2: 3.38016  Sterimol/B3: 3.86401
  Sterimol/B4: 6.89583  Sterimol/L: 19.8554 
 
 Surface and Volume Properties
  Accessible surface: 630.981  Positive charged surface: 240.731  Negative charged surface: 390.25  Volume: 341.375
  Hydrophobic surface: 405.162  Hydrophilic surface: 225.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02962408
PUBCHEM-ZINC02935123