MMsINC Database Search


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MMsINC code: MMs00071602

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1c2ncccc2ccc1

InChI:

InChI=1/C15H18N2O2S/c1-12-7-10-17(11-8-12)20(18,19)14-6-2-4-13-5-3-9-16-15(13)14/h2-6,9,12H,7-8,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3156 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -3.15635	SlogP: 2.6554	Reactive groups: 0

Topological Properties
Globularity: 0.0806331	Sterimol/B1: 2.60427	Sterimol/B2: 4.49423	Sterimol/B3: 4.8237
Sterimol/B4: 5.18968	Sterimol/L: 13.6567

Surface and Volume Properties
Accessible surface: 488.761	Positive charged surface: 315.298	Negative charged surface: 168.462	Volume: 271.625
Hydrophobic surface: 410.466	Hydrophilic surface: 78.295

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.