MMsINC Database Search


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MMsINC code: MMs01460820

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

S(CC(=O)NC(C)C)c1nc2c(ccc(OC)c2)c(c1)-c1ccccc1

InChI:

InChI=1/C21H22N2O2S/c1-14(2)22-20(24)13-26-21-12-18(15-7-5-4-6-8-15)17-10-9-16(25-3)11-19(17)23-21/h4-12,14H,13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9441 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -6.60983	SlogP: 4.5271	Reactive groups: 0

Topological Properties
Globularity: 0.0286515	Sterimol/B1: 2.1321	Sterimol/B2: 4.45564	Sterimol/B3: 5.05073
Sterimol/B4: 8.5669	Sterimol/L: 18.3828

Surface and Volume Properties
Accessible surface: 665.1	Positive charged surface: 422.031	Negative charged surface: 235.17	Volume: 358.75
Hydrophobic surface: 516.724	Hydrophilic surface: 148.376

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.