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AURORAFEINCHEMIE-ZINC04772824

 MMsINC code: MMs00470845
Type: Ionized
Formula: C9H16NO5S2-
SMILES:   S(CCC(NC1CS(=O)(=O)CC1O)C(=O)[O-])C
InChI:   InChI=1/C9H17NO5S2/c1-16-3-2-6(9(12)13)10-7-4-17(14,15)5-8(7)11/h6-8,10-11H,2-5H2,1H3,(H,12,13)/p-1/t6-,7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=36.6649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.361 g/mol  logS: -0.86489  SlogP: -2.3945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117489  Sterimol/B1: 2.33435  Sterimol/B2: 3.24827  Sterimol/B3: 3.56218
  Sterimol/B4: 6.97947  Sterimol/L: 14.1277 
 
 Surface and Volume Properties
  Accessible surface: 469.339  Positive charged surface: 230.461  Negative charged surface: 238.878  Volume: 234
  Hydrophobic surface: 242.846  Hydrophilic surface: 226.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00470844
AURORAFEINCHEMIE-ZINC04772824