MMsINC Database Search


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MMsINC code: MMs01647267

Type: Neutral
Formula: C₂₁H₂₀N₂O₂S

SMILES:

s1cccc1CN(C(=O)c1ccccc1NC(=O)c1cc(ccc1)C)C

InChI:

InChI=1/C21H20N2O2S/c1-15-7-5-8-16(13-15)20(24)22-19-11-4-3-10-18(19)21(25)23(2)14-17-9-6-12-26-17/h3-13H,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0666 kcal/mol

Physical Properties
Molecular Weight: 364.469 g/mol	logS: -5.4435	SlogP: 4.84742	Reactive groups: 0

Topological Properties
Globularity: 0.048969	Sterimol/B1: 3.32618	Sterimol/B2: 3.63649	Sterimol/B3: 6.61326
Sterimol/B4: 6.80108	Sterimol/L: 14.8825

Surface and Volume Properties
Accessible surface: 595.654	Positive charged surface: 341.579	Negative charged surface: 254.075	Volume: 352.375
Hydrophobic surface: 535.994	Hydrophilic surface: 59.66

Pharmacophoric Properties
Hydrogen bond donors: 1	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.