MMsINC Database Search


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MMsINC code: MMs01289423

Type: Neutral
Formula: C₁₃H₁₃NO₄S₂

SMILES:

S(=O)(=O)(NS(=O)(=O)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C13H13NO4S2/c1-11-7-9-13(10-8-11)20(17,18)14-19(15,16)12-5-3-2-4-6-12/h2-10,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-16.0865 kcal/mol

Physical Properties
Molecular Weight: 311.382 g/mol	logS: -4.02637	SlogP: 1.66222	Reactive groups: 0

Topological Properties
Globularity: 0.0665168	Sterimol/B1: 3.16989	Sterimol/B2: 3.60084	Sterimol/B3: 4.48444
Sterimol/B4: 4.9176	Sterimol/L: 15.1337

Surface and Volume Properties
Accessible surface: 491.554	Positive charged surface: 230.105	Negative charged surface: 261.449	Volume: 259.375
Hydrophobic surface: 369.303	Hydrophilic surface: 122.251

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.