MMsINC Database Search


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MMsINC code: MMs01406570

Type: Neutral
Formula: C₂₂H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C22H20N2O3S/c25-22(23-16-17-7-2-1-3-8-17)19-10-6-11-20(15-19)28(26,27)24-14-13-18-9-4-5-12-21(18)24/h1-12,15H,13-14,16H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8691 kcal/mol

Physical Properties
Molecular Weight: 392.479 g/mol	logS: -5.2202	SlogP: 3.63437	Reactive groups: 0

Topological Properties
Globularity: 0.0841224	Sterimol/B1: 3.43912	Sterimol/B2: 3.88711	Sterimol/B3: 5.13785
Sterimol/B4: 5.82915	Sterimol/L: 18.7472

Surface and Volume Properties
Accessible surface: 661.065	Positive charged surface: 359.034	Negative charged surface: 302.03	Volume: 363.25
Hydrophobic surface: 560.054	Hydrophilic surface: 101.011

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.