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MMsINC code: MMs02813121

Type: Neutral
Formula: C₁₀H₁₃NO₆S

SMILES:

S(Oc1ccc(cc1)CC(N)C(OC)=O)(O)(=O)=O

InChI:

InChI=1/C10H13NO6S/c1-16-10(12)9(11)6-7-2-4-8(5-3-7)17-18(13,14)15/h2-5,9H,6,11H2,1H3,(H,13,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3543 kcal/mol

Physical Properties
Molecular Weight: 275.281 g/mol	logS: -1.70229	SlogP: -0.65473	Reactive groups: 0

Topological Properties
Globularity: 0.042041	Sterimol/B1: 2.52095	Sterimol/B2: 3.01089	Sterimol/B3: 3.05686
Sterimol/B4: 4.93671	Sterimol/L: 15.8727

Surface and Volume Properties
Accessible surface: 473.292	Positive charged surface: 278.21	Negative charged surface: 195.082	Volume: 224.25
Hydrophobic surface: 259.475	Hydrophilic surface: 213.817

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs02813122
PUBCHEM-ZINC01529885