MMsINC Database Search


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MMsINC code: MMs02075450

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc2CC(=O)N3CCCc(c1)c23)c1ccc(cc1)C

InChI:

InChI=1/C18H18N2O3S/c1-12-4-6-16(7-5-12)24(22,23)19-15-9-13-3-2-8-20-17(21)11-14(10-15)18(13)20/h4-7,9-10,19H,2-3,8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1637 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -4.18625	SlogP: 2.63106	Reactive groups: 0

Topological Properties
Globularity: 0.149156	Sterimol/B1: 2.31432	Sterimol/B2: 2.90589	Sterimol/B3: 4.65536
Sterimol/B4: 7.80425	Sterimol/L: 14.1295

Surface and Volume Properties
Accessible surface: 554.694	Positive charged surface: 353.146	Negative charged surface: 201.547	Volume: 308.5
Hydrophobic surface: 423.793	Hydrophilic surface: 130.901

Pharmacophoric Properties
Hydrogen bond donors: 1	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.