MMsINC Database Search


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MMsINC code: MMs00870056

Type: Neutral
Formula: C₂₄H₂₂N₂O₂S

SMILES:

s1c2cc(ccc2nc1-c1ccc(NC(=O)c2cc(OCCC)ccc2)cc1)C

InChI:

InChI=1/C24H22N2O2S/c1-3-13-28-20-6-4-5-18(15-20)23(27)25-19-10-8-17(9-11-19)24-26-21-12-7-16(2)14-22(21)29-24/h4-12,14-15H,3,13H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.985 kcal/mol

Physical Properties
Molecular Weight: 402.518 g/mol	logS: -7.77892	SlogP: 6.31282	Reactive groups: 0

Topological Properties
Globularity: 0.00709563	Sterimol/B1: 2.67802	Sterimol/B2: 2.69883	Sterimol/B3: 3.05624
Sterimol/B4: 6.11939	Sterimol/L: 25.1232

Surface and Volume Properties
Accessible surface: 718.755	Positive charged surface: 422.366	Negative charged surface: 296.389	Volume: 391.25
Hydrophobic surface: 626.517	Hydrophilic surface: 92.238

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.