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NCID-ZINC01760551

 MMsINC code: MMs02367034
Type: Ionized
Formula: C5H5NO4S2-2
SMILES:   S(CC(=O)[O-])C(=S)NCC(=O)[O-]
InChI:   InChI=1/C5H7NO4S2/c7-3(8)1-6-5(11)12-2-4(9)10/h1-2H2,(H,6,11)(H,7,8)(H,9,10)/p-2

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Potential Energy
Epot(MMFF94)=28.1039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.23 g/mol  logS: -2.55849  SlogP: -2.9061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447493  Sterimol/B1: 2.51485  Sterimol/B2: 3.36312  Sterimol/B3: 4.10191
  Sterimol/B4: 4.46086  Sterimol/L: 12.8303 
 
 Surface and Volume Properties
  Accessible surface: 375.314  Positive charged surface: 129.048  Negative charged surface: 246.266  Volume: 157.625
  Hydrophobic surface: 76.203  Hydrophilic surface: 299.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02367033
NCID-ZINC01760551