MMsINC Database Search


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MMsINC code: MMs02662395

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

S(=O)(=O)(N)c1ccc(NCc2ccc(cc2)CC)cc1

InChI:

InChI=1/C15H18N2O2S/c1-2-12-3-5-13(6-4-12)11-17-14-7-9-15(10-8-14)20(16,18)19/h3-10,17H,2,11H2,1H3,(H2,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4702 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -4.16499	SlogP: 2.77487	Reactive groups: 0

Topological Properties
Globularity: 0.046998	Sterimol/B1: 2.91633	Sterimol/B2: 3.62289	Sterimol/B3: 3.75589
Sterimol/B4: 4.44009	Sterimol/L: 18.5235

Surface and Volume Properties
Accessible surface: 549.276	Positive charged surface: 318.338	Negative charged surface: 230.937	Volume: 276.875
Hydrophobic surface: 374.948	Hydrophilic surface: 174.328

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02662396
PUBCHEM-ZINC00360330