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PUBCHEM-ZINC06293260

 MMsINC code: MMs03660767
Type: Neutral
Formula: C6H11NO4S
SMILES:   S=C(N)C1OCC(O)C(O)C1O
InChI:   InChI=1/C6H11NO4S/c7-6(12)5-4(10)3(9)2(8)1-11-5/h2-5,8-10H,1H2,(H2,7,12)/t2-,3+,4-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=80.2135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.223 g/mol  logS: -0.60635  SlogP: -2.246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264723  Sterimol/B1: 2.35473  Sterimol/B2: 3.60798  Sterimol/B3: 4.64784
  Sterimol/B4: 4.65469  Sterimol/L: 9.94195 
 
 Surface and Volume Properties
  Accessible surface: 348.58  Positive charged surface: 237.522  Negative charged surface: 111.058  Volume: 160.625
  Hydrophobic surface: 106.559  Hydrophilic surface: 242.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Ions/Tautomers related molecules: no related molecules available.