MMsINC Database Search


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MMsINC code: MMs03211598

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1cc(ccc1N)C

InChI:

InChI=1/C15H18N2O2S/c1-3-17(13-7-5-4-6-8-13)20(18,19)15-11-12(2)9-10-14(15)16/h4-11H,3,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3043 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -3.64431	SlogP: 2.79242	Reactive groups: 0

Topological Properties
Globularity: 0.122244	Sterimol/B1: 2.32247	Sterimol/B2: 2.98349	Sterimol/B3: 4.71244
Sterimol/B4: 7.80184	Sterimol/L: 13.6888

Surface and Volume Properties
Accessible surface: 498.665	Positive charged surface: 295.966	Negative charged surface: 202.699	Volume: 277
Hydrophobic surface: 408.243	Hydrophilic surface: 90.422

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.