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PUBCHEM-ZINC05284643

 MMsINC code: MMs03232573
Type: Ionized
Formula: C9H12NO3S2-
SMILES:   S1CC(=O)N(C(CC(C)C)C(=O)[O-])C1=S
InChI:   InChI=1/C9H13NO3S2/c1-5(2)3-6(8(12)13)10-7(11)4-15-9(10)14/h5-6H,3-4H2,1-2H3,(H,12,13)/p-1/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.331 g/mol  logS: -4.3101  SlogP: 0.0113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299292  Sterimol/B1: 2.31179  Sterimol/B2: 2.92478  Sterimol/B3: 5.99694
  Sterimol/B4: 6.37762  Sterimol/L: 10.627 
 
 Surface and Volume Properties
  Accessible surface: 417.757  Positive charged surface: 195.042  Negative charged surface: 222.715  Volume: 212.75
  Hydrophobic surface: 175.154  Hydrophilic surface: 242.603
 
 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:


MMs03232572
PUBCHEM-ZINC05284643