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ASINEX-ZINC00974098

 MMsINC code: MMs00226947
Type: Neutral
Formula: C16H10ClNO4S2
SMILES:   Clc1cc(ccc1)-c1oc(cc1)\C=C\1/SC(=S)N(CC(O)=O)C/1=O
InChI:   InChI=1/C16H10ClNO4S2/c17-10-3-1-2-9(6-10)12-5-4-11(22-12)7-13-15(21)18(8-14(19)20)16(23)24-13/h1-7H,8H2,(H,19,20)/b13-7-

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Potential Energy
Epot(MMFF94)=42.1583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.844 g/mol  logS: -7.11483  SlogP: 3.8858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201942  Sterimol/B1: 2.92863  Sterimol/B2: 3.02443  Sterimol/B3: 3.49942
  Sterimol/B4: 7.80705  Sterimol/L: 18.4186 
 
 Surface and Volume Properties
  Accessible surface: 581.58  Positive charged surface: 231.62  Negative charged surface: 349.96  Volume: 309.375
  Hydrophobic surface: 353.988  Hydrophilic surface: 227.592
 
 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


MMs00226948
ASINEX-ZINC00974098