MMsINC Database Search


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MMsINC code: MMs02521547

Type: Neutral
Formula: C₁₇H₁₅NO₄S

SMILES:

S(=O)(=O)(Nc1c2c(cccc2)c(O)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C17H15NO4S/c1-22-12-6-8-13(9-7-12)23(20,21)18-16-10-11-17(19)15-5-3-2-4-14(15)16/h2-11,18-19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4898 kcal/mol

Physical Properties
Molecular Weight: 329.376 g/mol	logS: -4.61303	SlogP: 3.3548	Reactive groups: 0

Topological Properties
Globularity: 0.287178	Sterimol/B1: 2.45101	Sterimol/B2: 3.68489	Sterimol/B3: 5.52312
Sterimol/B4: 7.89277	Sterimol/L: 12.8066

Surface and Volume Properties
Accessible surface: 530.459	Positive charged surface: 302.124	Negative charged surface: 218.919	Volume: 291.125
Hydrophobic surface: 400.759	Hydrophilic surface: 129.7

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.