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PUBCHEM-ZINC03765362

 MMsINC code: MMs03074531
Type: Neutral
Formula: C17H11ClN2O5S
SMILES:   Clc1ccc(cc1C(O)=O)-c1oc(cc1)\C=C/1\SC(=NC\1=O)NC(=O)C
InChI:   InChI=1/C17H11ClN2O5S/c1-8(21)19-17-20-15(22)14(26-17)7-10-3-5-13(25-10)9-2-4-12(18)11(6-9)16(23)24/h2-7H,1H3,(H,23,24)(H,19,20,21,22)/b14-7-

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Potential Energy
Epot(MMFF94)=62.6441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.803 g/mol  logS: -6.43054  SlogP: 3.4046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00277521  Sterimol/B1: 2.37503  Sterimol/B2: 2.37508  Sterimol/B3: 4.01364
  Sterimol/B4: 8.40235  Sterimol/L: 16.6078 
 
 Surface and Volume Properties
  Accessible surface: 598.984  Positive charged surface: 291.098  Negative charged surface: 307.886  Volume: 321.375
  Hydrophobic surface: 365.228  Hydrophilic surface: 233.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03074532
PUBCHEM-ZINC03765362