MMsINC Database Search


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MMsINC code: MMs01481145

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

S(CC(=O)c1ccc(cc1)CC)C1=Nc2c(cccc2)C(=O)N1C(C)C

InChI:

InChI=1/C21H22N2O2S/c1-4-15-9-11-16(12-10-15)19(24)13-26-21-22-18-8-6-5-7-17(18)20(25)23(21)14(2)3/h5-12,14H,4,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4684 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -6.87611	SlogP: 4.71677	Reactive groups: 0

Topological Properties
Globularity: 0.0285059	Sterimol/B1: 2.74188	Sterimol/B2: 4.50113	Sterimol/B3: 5.79987
Sterimol/B4: 5.94767	Sterimol/L: 17.5284

Surface and Volume Properties
Accessible surface: 638.315	Positive charged surface: 379.111	Negative charged surface: 259.205	Volume: 356.125
Hydrophobic surface: 494.337	Hydrophilic surface: 143.978

Pharmacophoric Properties
Hydrogen bond donors: 0	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.