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PUBCHEM-ZINC02046933
MMsINC code: MMs02865192
Type:
Neutral
Formula:
C
7
H
1
5
NO
8
S
SMILES:
S(OC(C(O)CNC(=O)C)C(O)CO)(O)(=O)=O
InChI:
InChI=1/C7H15NO8S/c1-4(10)8-2-5(11)7(6(12)3-9)16-17(13,14)15/h5-7,9,11-12H,2-3H2,1H3,(H,8,10)(H,13,14,15)/t5-,6-,7-/m1/s1
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Potential Energy
Epot(MMFF94)=28.7552 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 273.262 g/mol
logS: 0.56204
SlogP: -3.5411
Reactive groups: 0
Topological Properties
Globularity: 0.0786573
Sterimol/B1: 3.08255
Sterimol/B2: 3.23538
Sterimol/B3: 3.49372
Sterimol/B4: 5.38303
Sterimol/L: 14.2332
Surface and Volume Properties
Accessible surface: 450.35
Positive charged surface: 273.449
Negative charged surface: 176.901
Volume: 210.5
Hydrophobic surface: 160.839
Hydrophilic surface: 289.511
Pharmacophoric Properties
Hydrogen bond donors: 7
Hydrogen bond acceptors: 8
Acid groups: 0
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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Ions/Tautomers related molecules
MMs02865193
PUBCHEM-ZINC02046933