MMsINC Database Search


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MMsINC code: MMs01400079

Type: Neutral
Formula: C₁₄H₁₃NO₄S

SMILES:

S(=O)(=O)(Nc1cc(O)ccc1)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C14H13NO4S/c1-10(16)11-5-7-14(8-6-11)20(18,19)15-12-3-2-4-13(17)9-12/h2-9,15,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3015 kcal/mol

Physical Properties
Molecular Weight: 291.327 g/mol	logS: -2.99704	SlogP: 2.3956	Reactive groups: 0

Topological Properties
Globularity: 0.180274	Sterimol/B1: 2.56995	Sterimol/B2: 3.62087	Sterimol/B3: 4.16918
Sterimol/B4: 7.56082	Sterimol/L: 12.1746

Surface and Volume Properties
Accessible surface: 493.259	Positive charged surface: 256.295	Negative charged surface: 236.964	Volume: 254.75
Hydrophobic surface: 319.953	Hydrophilic surface: 173.306

Pharmacophoric Properties
Hydrogen bond donors: 2	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.