MMsINC Database Search


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MMsINC code: MMs03757639

Type: Neutral
Formula: C₁₅H₁₅NO₃S

SMILES:

S1(=O)(=O)N(C)C(c2c1cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C15H15NO3S/c1-16-15(11-7-9-12(19-2)10-8-11)13-5-3-4-6-14(13)20(16,17)18/h3-10,15H,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2643 kcal/mol

Physical Properties
Molecular Weight: 289.355 g/mol	logS: -3.23912	SlogP: 2.5142	Reactive groups: 0

Topological Properties
Globularity: 0.196978	Sterimol/B1: 2.09243	Sterimol/B2: 3.58764	Sterimol/B3: 4.50536
Sterimol/B4: 8.30775	Sterimol/L: 13.3618

Surface and Volume Properties
Accessible surface: 491.112	Positive charged surface: 302.295	Negative charged surface: 188.817	Volume: 264.625
Hydrophobic surface: 415.196	Hydrophilic surface: 75.916

Pharmacophoric Properties
Hydrogen bond donors: 0	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.