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IBS-ZINC01236378

 MMsINC code: MMs01762805
Type: Ionized
Formula: C13H12NO3S3-
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(C(C(C)C)C(=O)[O-])C1=S
InChI:   InChI=1/C13H13NO3S3/c1-7(2)10(12(16)17)14-11(15)9(20-13(14)18)6-8-4-3-5-19-8/h3-7,10H,1-2H3,(H,16,17)/p-1/b9-6-/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=35.5223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.441 g/mol  logS: -5.03166  SlogP: 1.7238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723546  Sterimol/B1: 3.19789  Sterimol/B2: 3.27593  Sterimol/B3: 4.81736
  Sterimol/B4: 5.21132  Sterimol/L: 15.2045 
 
 Surface and Volume Properties
  Accessible surface: 511.459  Positive charged surface: 193.879  Negative charged surface: 317.58  Volume: 278.625
  Hydrophobic surface: 295.718  Hydrophilic surface: 215.741
 
 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:


MMs01762804
IBS-ZINC01236378