MMsINC Database Search


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MMsINC code: MMs02137571

Type: Neutral
Formula: C₁₄H₁₃NO₄S

SMILES:

S(=O)(=O)(CCOC(=O)c1ccccc1)c1ncccc1

InChI:

InChI=1/C14H13NO4S/c16-14(12-6-2-1-3-7-12)19-10-11-20(17,18)13-8-4-5-9-15-13/h1-9H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0689 kcal/mol

Physical Properties
Molecular Weight: 291.327 g/mol	logS: -2.75476	SlogP: 1.7123	Reactive groups: 0

Topological Properties
Globularity: 0.039934	Sterimol/B1: 3.17971	Sterimol/B2: 3.45895	Sterimol/B3: 3.8027
Sterimol/B4: 5.37459	Sterimol/L: 16.9904

Surface and Volume Properties
Accessible surface: 526.922	Positive charged surface: 289.413	Negative charged surface: 237.509	Volume: 258.125
Hydrophobic surface: 416.291	Hydrophilic surface: 110.631

Pharmacophoric Properties
Hydrogen bond donors: 0	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.