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ENAMINE-ZINC03515927

 MMsINC code: MMs01486042
Type: Neutral
Formula: C18H14ClNO6S
SMILES:   Clc1ccc(cc1S(=O)(=O)N)C(OCC1=CC(Oc2c1ccc(c2)C)=O)=O
InChI:   InChI=1/C18H14ClNO6S/c1-10-2-4-13-12(8-17(21)26-15(13)6-10)9-25-18(22)11-3-5-14(19)16(7-11)27(20,23)24/h2-8H,9H2,1H3,(H2,20,23,24)

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Potential Energy
Epot(MMFF94)=56.2582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.83 g/mol  logS: -6.39148  SlogP: 2.45522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114942  Sterimol/B1: 2.94915  Sterimol/B2: 3.29328  Sterimol/B3: 3.40462
  Sterimol/B4: 6.72827  Sterimol/L: 19.2046 
 
 Surface and Volume Properties
  Accessible surface: 621.235  Positive charged surface: 282.087  Negative charged surface: 339.148  Volume: 332.375
  Hydrophobic surface: 392.3  Hydrophilic surface: 228.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01486043
ENAMINE-ZINC03515927