MMsINC Database Search


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MMsINC code: MMs02997198

Type: Neutral
Formula: C₁₅H₁₅NO₃S

SMILES:

S(=O)(=O)(N(C(=O)c1ccccc1)C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2076 kcal/mol

Physical Properties
Molecular Weight: 289.355 g/mol	logS: -3.94589	SlogP: 2.45592	Reactive groups: 0

Topological Properties
Globularity: 0.111163	Sterimol/B1: 2.55252	Sterimol/B2: 3.30952	Sterimol/B3: 5.46008
Sterimol/B4: 6.40944	Sterimol/L: 14.7561

Surface and Volume Properties
Accessible surface: 494.507	Positive charged surface: 264.405	Negative charged surface: 230.101	Volume: 263.25
Hydrophobic surface: 417.44	Hydrophilic surface: 77.067

Pharmacophoric Properties
Hydrogen bond donors: 0	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.