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NCID-ZINC01729212

 MMsINC code: MMs02352334
Type: Ionized
Formula: C9H12O4S3-2
SMILES:   S1CSCSC1(CCC(=O)[O-])CCC(=O)[O-]
InChI:   InChI=1/C9H14O4S3/c10-7(11)1-3-9(4-2-8(12)13)15-5-14-6-16-9/h1-6H2,(H,10,11)(H,12,13)/p-2

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Potential Energy
Epot(MMFF94)=20.1291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.389 g/mol  logS: -2.86194  SlogP: -0.1289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207639  Sterimol/B1: 2.50527  Sterimol/B2: 3.7267  Sterimol/B3: 4.95059
  Sterimol/B4: 7.07795  Sterimol/L: 12.0843 
 
 Surface and Volume Properties
  Accessible surface: 440.91  Positive charged surface: 198.257  Negative charged surface: 242.653  Volume: 229.5
  Hydrophobic surface: 137.781  Hydrophilic surface: 303.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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Parent related molecule:


MMs02352333
NCID-ZINC01729212