MMsINC Database Search


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MMsINC code: MMs00505458

Type: Ionized
Formula: C₁₅H₁₄NO₄S-

SMILES:

S(=O)(=O)(N(C)c1ccccc1C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C15H15NO4S/c1-11-7-9-12(10-8-11)21(19,20)16(2)14-6-4-3-5-13(14)15(17)18/h3-10H,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2557 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -3.82607	SlogP: 1.18362	Reactive groups: 0

Topological Properties
Globularity: 0.125023	Sterimol/B1: 3.31948	Sterimol/B2: 4.0687	Sterimol/B3: 4.36406
Sterimol/B4: 5.83273	Sterimol/L: 13.9132

Surface and Volume Properties
Accessible surface: 497.897	Positive charged surface: 257.342	Negative charged surface: 240.554	Volume: 274
Hydrophobic surface: 369.558	Hydrophilic surface: 128.339

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00505457
CHEMBLOCK-ZINC00555137