MMsINC Database Search


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MMsINC code: MMs01042665

Type: Neutral
Formula: C₂₂H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C22H23N3O3S/c1-3-16-8-10-18(11-9-16)23-22(26)21-14-19(15-24(21)2)29(27,28)25-13-12-17-6-4-5-7-20(17)25/h4-11,14-15H,3,12-13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.045 kcal/mol

Physical Properties
Molecular Weight: 409.51 g/mol	logS: -4.75545	SlogP: 3.95034	Reactive groups: 0

Topological Properties
Globularity: 0.0475556	Sterimol/B1: 2.92339	Sterimol/B2: 4.57215	Sterimol/B3: 5.60558
Sterimol/B4: 6.73919	Sterimol/L: 19.2083

Surface and Volume Properties
Accessible surface: 679.073	Positive charged surface: 408.037	Negative charged surface: 271.037	Volume: 381.875
Hydrophobic surface: 552.013	Hydrophilic surface: 127.06

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.