MMsINC Database Search


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MMsINC code: MMs01328242

Type: Neutral
Formula: C₁₅H₁₅NO₃S

SMILES:

s1cccc1CNC(=O)COC(=O)c1ccc(cc1)C

InChI:

InChI=1/C15H15NO3S/c1-11-4-6-12(7-5-11)15(18)19-10-14(17)16-9-13-3-2-8-20-13/h2-8H,9-10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.128 kcal/mol

Physical Properties
Molecular Weight: 289.355 g/mol	logS: -3.98767	SlogP: 2.79612	Reactive groups: 0

Topological Properties
Globularity: 0.0179742	Sterimol/B1: 2.95009	Sterimol/B2: 3.31627	Sterimol/B3: 3.8873
Sterimol/B4: 4.87015	Sterimol/L: 19.2828

Surface and Volume Properties
Accessible surface: 558.003	Positive charged surface: 301.713	Negative charged surface: 256.289	Volume: 271.875
Hydrophobic surface: 461.795	Hydrophilic surface: 96.208

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.