MMsINC Database Search


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MMsINC code: MMs00097557

Type: Neutral
Formula: C₁₄H₁₃NO₄S

SMILES:

S(=O)(=O)(NC(=O)COc1ccccc1)c1ccccc1

InChI:

InChI=1/C14H13NO4S/c16-14(11-19-12-7-3-1-4-8-12)15-20(17,18)13-9-5-2-6-10-13/h1-10H,11H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4757 kcal/mol

Physical Properties
Molecular Weight: 291.327 g/mol	logS: -3.65478	SlogP: 1.5705	Reactive groups: 0

Topological Properties
Globularity: 0.0766978	Sterimol/B1: 3.33944	Sterimol/B2: 3.95468	Sterimol/B3: 4.86044
Sterimol/B4: 5.18972	Sterimol/L: 15.1705

Surface and Volume Properties
Accessible surface: 515.779	Positive charged surface: 260.459	Negative charged surface: 255.32	Volume: 255.5
Hydrophobic surface: 402.237	Hydrophilic surface: 113.542

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.