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CHEMBRIDGE-ZINC02938276

 MMsINC code: MMs00742665
Type: Neutral
Formula: C18H10ClNO5S
SMILES:   Clc1ccc(cc1C(O)=O)-c1oc(cc1)\C=C/1\SC(=O)N(CC#C)C\1=O
InChI:   InChI=1/C18H10ClNO5S/c1-2-7-20-16(21)15(26-18(20)24)9-11-4-6-14(25-11)10-3-5-13(19)12(8-10)17(22)23/h1,3-6,8-9H,7H2,(H,22,23)/b15-9-

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Potential Energy
Epot(MMFF94)=38.6468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.799 g/mol  logS: -6.75376  SlogP: 3.96771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272034  Sterimol/B1: 2.44242  Sterimol/B2: 4.46599  Sterimol/B3: 4.60338
  Sterimol/B4: 7.05132  Sterimol/L: 17.354 
 
 Surface and Volume Properties
  Accessible surface: 602.848  Positive charged surface: 258.85  Negative charged surface: 343.998  Volume: 324.5
  Hydrophobic surface: 391.499  Hydrophilic surface: 211.349
 
 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


MMs00742666
CHEMBRIDGE-ZINC02938276