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NCID-ZINC01601098

 MMsINC code: MMs02254123
Type: Neutral
Formula: C10H7NO5S3
SMILES:   S1\C(=C\c2cc(S(O)(=O)=O)c(O)cc2)\C(=O)NC1=S
InChI:   InChI=1/C10H7NO5S3/c12-6-2-1-5(4-8(6)19(14,15)16)3-7-9(13)11-10(17)18-7/h1-4,12H,(H,11,13,17)(H,14,15,16)/b7-3+

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Potential Energy
Epot(MMFF94)=36.4163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.366 g/mol  logS: -4.03206  SlogP: 0.562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489145  Sterimol/B1: 2.097  Sterimol/B2: 3.31809  Sterimol/B3: 4.62632
  Sterimol/B4: 4.94634  Sterimol/L: 16.0746 
 
 Surface and Volume Properties
  Accessible surface: 472.15  Positive charged surface: 181.965  Negative charged surface: 290.185  Volume: 232.875
  Hydrophobic surface: 128.658  Hydrophilic surface: 343.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs02254124
NCID-ZINC01601098