MMsINC Database Search


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MMsINC code: MMs00861089

Type: Neutral
Formula: C₂₂H₁₈N₂OS

SMILES:

s1cccc1-c1nc2c(cccc2)c(c1)C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C22H18N2OS/c1-14-7-5-10-18(15(14)2)24-22(25)17-13-20(21-11-6-12-26-21)23-19-9-4-3-8-16(17)19/h3-13H,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.738 kcal/mol

Physical Properties
Molecular Weight: 358.465 g/mol	logS: -6.59553	SlogP: 5.83244	Reactive groups: 0

Topological Properties
Globularity: 0.0251533	Sterimol/B1: 2.55104	Sterimol/B2: 3.6424	Sterimol/B3: 5.78338
Sterimol/B4: 8.03304	Sterimol/L: 15.7986

Surface and Volume Properties
Accessible surface: 609.341	Positive charged surface: 311.701	Negative charged surface: 292.611	Volume: 345.125
Hydrophobic surface: 568.947	Hydrophilic surface: 40.394

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.