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OTAVA-ZINC03193150

 MMsINC code: MMs02581982
Type: Neutral
Formula: C15H13NO5S2
SMILES:   S1\C(=C/c2ccccc2C(O)=O)\C(=O)N(CCCC(O)=O)C1=S
InChI:   InChI=1/C15H13NO5S2/c17-12(18)6-3-7-16-13(19)11(23-15(16)22)8-9-4-1-2-5-10(9)14(20)21/h1-2,4-5,8H,3,6-7H2,(H,17,18)(H,20,21)/b11-8-

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Potential Energy
Epot(MMFF94)=55.4584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.403 g/mol  logS: -4.28688  SlogP: 2.4508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363337  Sterimol/B1: 3.21655  Sterimol/B2: 3.61872  Sterimol/B3: 3.64992
  Sterimol/B4: 7.30519  Sterimol/L: 17.0691 
 
 Surface and Volume Properties
  Accessible surface: 558.107  Positive charged surface: 282.944  Negative charged surface: 275.163  Volume: 293.875
  Hydrophobic surface: 244.15  Hydrophilic surface: 313.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02581983
OTAVA-ZINC03193150