MMsINC Database Search


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MMsINC code: MMs01016745

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2cc(ccc12)C(=O)Nc1ccc(cc1)CCCC)C

InChI:

InChI=1/C20H24N2O3S/c1-3-4-5-15-6-9-18(10-7-15)21-20(23)17-8-11-19-16(14-17)12-13-22(19)26(2,24)25/h6-11,14H,3-5,12-13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.441 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -5.47188	SlogP: 3.60354	Reactive groups: 0

Topological Properties
Globularity: 0.0251503	Sterimol/B1: 2.51721	Sterimol/B2: 3.42758	Sterimol/B3: 4.33149
Sterimol/B4: 5.12308	Sterimol/L: 21.3275

Surface and Volume Properties
Accessible surface: 655.834	Positive charged surface: 406.234	Negative charged surface: 249.6	Volume: 355.625
Hydrophobic surface: 532.331	Hydrophilic surface: 123.503

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.