MMsINC Database Search


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MMsINC code: MMs01368960

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)NCCC(C)C

InChI:

InChI=1/C20H24N2O3S/c1-15(2)10-12-21-20(23)17-7-5-8-18(14-17)26(24,25)22-13-11-16-6-3-4-9-19(16)22/h3-9,14-15H,10-13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4063 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -5.01172	SlogP: 3.21387	Reactive groups: 0

Topological Properties
Globularity: 0.0618469	Sterimol/B1: 2.96982	Sterimol/B2: 3.44781	Sterimol/B3: 5.72014
Sterimol/B4: 6.74061	Sterimol/L: 19.2612

Surface and Volume Properties
Accessible surface: 643.235	Positive charged surface: 391.708	Negative charged surface: 251.527	Volume: 355.125
Hydrophobic surface: 504.151	Hydrophilic surface: 139.084

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.