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IBS-ZINC02399970

 MMsINC code: MMs01851518
Type: Ionized
Formula: C13H12NO3S3-
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(C(CCC)C(=O)[O-])C1=S
InChI:   InChI=1/C13H13NO3S3/c1-2-4-9(12(16)17)14-11(15)10(20-13(14)18)7-8-5-3-6-19-8/h3,5-7,9H,2,4H2,1H3,(H,16,17)/p-1/b10-7-/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=29.0701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.441 g/mol  logS: -5.34511  SlogP: 1.8679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913018  Sterimol/B1: 2.47134  Sterimol/B2: 3.76021  Sterimol/B3: 5.18559
  Sterimol/B4: 7.71715  Sterimol/L: 15.0987 
 
 Surface and Volume Properties
  Accessible surface: 521.697  Positive charged surface: 205.91  Negative charged surface: 315.788  Volume: 278.375
  Hydrophobic surface: 309.093  Hydrophilic surface: 212.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01851516
IBS-ZINC02399970