MMsINC Database Search


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MMsINC code: MMs00877164

Type: Neutral
Formula: C₂₃H₂₂N₂O₂S

SMILES:

S(CCNC(=O)COc1cc2c(cc1)cccc2)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C23H22N2O2S/c1-16-23(20-8-4-5-9-21(20)25-16)28-13-12-24-22(26)15-27-19-11-10-17-6-2-3-7-18(17)14-19/h2-11,14,25H,12-13,15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1584 kcal/mol

Physical Properties
Molecular Weight: 390.507 g/mol	logS: -6.90474	SlogP: 4.91682	Reactive groups: 0

Topological Properties
Globularity: 0.0403496	Sterimol/B1: 2.23265	Sterimol/B2: 2.81415	Sterimol/B3: 4.82045
Sterimol/B4: 7.91282	Sterimol/L: 22.0798

Surface and Volume Properties
Accessible surface: 705.165	Positive charged surface: 405.804	Negative charged surface: 284.716	Volume: 379.5
Hydrophobic surface: 591.678	Hydrophilic surface: 113.487

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.