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IBS-ZINC02431301

 MMsINC code: MMs01861903
Type: Neutral
Formula: C12H9NO5S3
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(C(CC(O)=O)C(O)=O)C1=S
InChI:   InChI=1/C12H9NO5S3/c14-9(15)5-7(11(17)18)13-10(16)8(21-12(13)19)4-6-2-1-3-20-6/h1-4,7H,5H2,(H,14,15)(H,17,18)/b8-4+/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=68.8467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.404 g/mol  logS: -3.91822  SlogP: 1.8772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193679  Sterimol/B1: 3.0161  Sterimol/B2: 4.3051  Sterimol/B3: 5.17395
  Sterimol/B4: 6.09485  Sterimol/L: 12.7774 
 
 Surface and Volume Properties
  Accessible surface: 503.224  Positive charged surface: 209.807  Negative charged surface: 293.416  Volume: 263.75
  Hydrophobic surface: 233.489  Hydrophilic surface: 269.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01861904
IBS-ZINC02431301