MMsINC Database Search


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MMsINC code: MMs03373962

Type: Neutral
Formula: C₁₁H₁₇NO₆S

SMILES:

S(Oc1cc(cc(O)c1)C(O)CNC(C)C)(O)(=O)=O

InChI:

InChI=1/C11H17NO6S/c1-7(2)12-6-11(14)8-3-9(13)5-10(4-8)18-19(15,16)17/h3-5,7,11-14H,6H2,1-2H3,(H,15,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0675 kcal/mol

Physical Properties
Molecular Weight: 291.324 g/mol	logS: -1.39816	SlogP: 0.135	Reactive groups: 0

Topological Properties
Globularity: 0.0963433	Sterimol/B1: 3.51255	Sterimol/B2: 3.52653	Sterimol/B3: 3.65913
Sterimol/B4: 6.45565	Sterimol/L: 13.9876

Surface and Volume Properties
Accessible surface: 504.723	Positive charged surface: 295.89	Negative charged surface: 208.833	Volume: 247.25
Hydrophobic surface: 228.991	Hydrophilic surface: 275.732

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.