MMsINC Database Search


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MMsINC code: MMs02771685

Type: Neutral
Formula: C₂₁H₂₈N₂O₃S

SMILES:

S(=O)(=O)(NCC(C)C)c1ccc(cc1)CCC(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C21H28N2O3S/c1-15(2)14-22-27(25,26)19-11-8-18(9-12-19)10-13-21(24)23-20-7-5-6-16(3)17(20)4/h5-9,11-12,15,22H,10,13-14H2,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4564 kcal/mol

Physical Properties
Molecular Weight: 388.532 g/mol	logS: -4.50138	SlogP: 3.80901	Reactive groups: 0

Topological Properties
Globularity: 0.0394476	Sterimol/B1: 3.4235	Sterimol/B2: 4.37891	Sterimol/B3: 5.01483
Sterimol/B4: 5.28289	Sterimol/L: 21.3326

Surface and Volume Properties
Accessible surface: 695.474	Positive charged surface: 422.486	Negative charged surface: 272.988	Volume: 381.5
Hydrophobic surface: 545.821	Hydrophilic surface: 149.653

Pharmacophoric Properties
Hydrogen bond donors: 2	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.