MMsINC Database Search


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MMsINC code: MMs03343718

Type: Neutral
Formula: C₁₅H₁₅NO₄S

SMILES:

s1cccc1C(=O)NC(Cc1ccc(O)cc1)C(OC)=O

InChI:

InChI=1/C15H15NO4S/c1-20-15(19)12(9-10-4-6-11(17)7-5-10)16-14(18)13-3-2-8-21-13/h2-8,12,17H,9H2,1H3,(H,16,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0109 kcal/mol

Physical Properties
Molecular Weight: 305.354 g/mol	logS: -3.21327	SlogP: 1.96777	Reactive groups: 0

Topological Properties
Globularity: 0.133814	Sterimol/B1: 2.21754	Sterimol/B2: 3.40263	Sterimol/B3: 3.62772
Sterimol/B4: 10.974	Sterimol/L: 12.7648

Surface and Volume Properties
Accessible surface: 538.281	Positive charged surface: 308.255	Negative charged surface: 230.026	Volume: 278.625
Hydrophobic surface: 423.213	Hydrophilic surface: 115.068

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.