MMsINC Database Search


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MMsINC code: MMs01086030

Type: Neutral
Formula: C₁₇H₁₅NO₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C)c1c2c(ccc1)c(O)ccc2

InChI:

InChI=1/C17H15NO3S/c1-12-8-10-13(11-9-12)18-22(20,21)17-7-3-4-14-15(17)5-2-6-16(14)19/h2-11,18-19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1171 kcal/mol

Physical Properties
Molecular Weight: 313.377 g/mol	logS: -5.03657	SlogP: 3.65462	Reactive groups: 0

Topological Properties
Globularity: 0.26933	Sterimol/B1: 2.90559	Sterimol/B2: 3.2501	Sterimol/B3: 5.77851
Sterimol/B4: 6.08509	Sterimol/L: 13.6053

Surface and Volume Properties
Accessible surface: 515.945	Positive charged surface: 275.439	Negative charged surface: 232.846	Volume: 284.125
Hydrophobic surface: 399.122	Hydrophilic surface: 116.823

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