MMsINC Database Search


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MMsINC code: MMs01687110

Type: Ionized
Formula: C₁₇H₁₆NO₆S-

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(OCCC)=O)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C17H17NO6S/c1-2-10-24-17(21)12-6-8-14(9-7-12)18-25(22,23)15-5-3-4-13(11-15)16(19)20/h3-9,11,18H,2,10H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6815 kcal/mol

Physical Properties
Molecular Weight: 362.382 g/mol	logS: -4.18728	SlogP: 1.4177	Reactive groups: 0

Topological Properties
Globularity: 0.132165	Sterimol/B1: 4.04643	Sterimol/B2: 4.33074	Sterimol/B3: 4.6691
Sterimol/B4: 5.48683	Sterimol/L: 16.229

Surface and Volume Properties
Accessible surface: 598.541	Positive charged surface: 314.272	Negative charged surface: 284.269	Volume: 318.375
Hydrophobic surface: 362.245	Hydrophilic surface: 236.296

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs01687109
ENAMINE-ZINC06623448