MMsINC Database Search


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MMsINC code: MMs00309679

Type: Ionized
Formula: C₁₇H₁₆NO₅S-

SMILES:

S(=O)(=O)(N1CCCc2c1cccc2)c1cc(C(=O)[O-])c(OC)cc1

InChI:

InChI=1/C17H17NO5S/c1-23-16-9-8-13(11-14(16)17(19)20)24(21,22)18-10-4-6-12-5-2-3-7-15(12)18/h2-3,5,7-9,11H,4,6,10H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8747 kcal/mol

Physical Properties
Molecular Weight: 346.383 g/mol	logS: -3.78817	SlogP: 1.20017	Reactive groups: 0

Topological Properties
Globularity: 0.215154	Sterimol/B1: 3.61361	Sterimol/B2: 4.89404	Sterimol/B3: 4.96853
Sterimol/B4: 5.55445	Sterimol/L: 12.8766

Surface and Volume Properties
Accessible surface: 515.166	Positive charged surface: 306.408	Negative charged surface: 208.758	Volume: 307.5
Hydrophobic surface: 378.146	Hydrophilic surface: 137.02

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00309678
ASINEX-ZINC04135270