MMsINC Database Search


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MMsINC code: MMs02058904

Type: Neutral
Formula: C₁₄H₁₇NO₄S₃

SMILES:

s1cccc1C(S(=O)(=O)c1ccccc1)CNS(=O)(=O)CC

InChI:

InChI=1/C14H17NO4S3/c1-2-21(16,17)15-11-14(13-9-6-10-20-13)22(18,19)12-7-4-3-5-8-12/h3-10,14-15H,2,11H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1208 kcal/mol

Physical Properties
Molecular Weight: 359.491 g/mol	logS: -3.23581	SlogP: 2.2979	Reactive groups: 0

Topological Properties
Globularity: 0.0797558	Sterimol/B1: 3.66471	Sterimol/B2: 3.96634	Sterimol/B3: 4.37836
Sterimol/B4: 5.86248	Sterimol/L: 15.9018

Surface and Volume Properties
Accessible surface: 544.83	Positive charged surface: 276.067	Negative charged surface: 268.763	Volume: 304.5
Hydrophobic surface: 408.625	Hydrophilic surface: 136.205

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.