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IFLAB-ZINC04357007

 MMsINC code: MMs02046671
Type: Neutral
Formula: C15H9NO4S3
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(c2cc(O)c(cc2)C(O)=O)C1=S
InChI:   InChI=1/C15H9NO4S3/c17-11-6-8(3-4-10(11)14(19)20)16-13(18)12(23-15(16)21)7-9-2-1-5-22-9/h1-7,17H,(H,19,20)/b12-7+

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Potential Energy
Epot(MMFF94)=107.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.438 g/mol  logS: -5.47593  SlogP: 3.5577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997818  Sterimol/B1: 3.01168  Sterimol/B2: 3.33578  Sterimol/B3: 4.41325
  Sterimol/B4: 8.33867  Sterimol/L: 14.7536 
 
 Surface and Volume Properties
  Accessible surface: 549.04  Positive charged surface: 236.957  Negative charged surface: 312.084  Volume: 292.75
  Hydrophobic surface: 288.764  Hydrophilic surface: 260.276
 
 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


MMs02046672
IFLAB-ZINC04357007