MMsINC Database Search


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MMsINC code: MMs00587277

Type: Neutral
Formula: C₂₁H₁₈N₂OS

SMILES:

S1c2c(N(c3c1cccc3)C(=O)NCc1ccc(cc1)C)cccc2

InChI:

InChI=1/C21H18N2OS/c1-15-10-12-16(13-11-15)14-22-21(24)23-17-6-2-4-8-19(17)25-20-9-5-3-7-18(20)23/h2-13H,14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.126 kcal/mol

Physical Properties
Molecular Weight: 346.454 g/mol	logS: -5.99193	SlogP: 5.77392	Reactive groups: 0

Topological Properties
Globularity: 0.0602527	Sterimol/B1: 3.43481	Sterimol/B2: 4.00366	Sterimol/B3: 4.73352
Sterimol/B4: 6.0526	Sterimol/L: 17.2698

Surface and Volume Properties
Accessible surface: 580.744	Positive charged surface: 323.747	Negative charged surface: 256.997	Volume: 330.125
Hydrophobic surface: 514.036	Hydrophilic surface: 66.708

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.