MMsINC Database Search


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MMsINC code: MMs01032786

Type: Neutral
Formula: C₂₀H₂₀N₂OS

SMILES:

S(C)c1cc(NC(=O)C(n2cccc2)Cc2ccccc2)ccc1

InChI:

InChI=1/C20H20N2OS/c1-24-18-11-7-10-17(15-18)21-20(23)19(22-12-5-6-13-22)14-16-8-3-2-4-9-16/h2-13,15,19H,14H2,1H3,(H,21,23)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9112 kcal/mol

Physical Properties
Molecular Weight: 336.459 g/mol	logS: -4.56931	SlogP: 4.72797	Reactive groups: 0

Topological Properties
Globularity: 0.0479566	Sterimol/B1: 3.48049	Sterimol/B2: 3.5486	Sterimol/B3: 4.73636
Sterimol/B4: 5.12659	Sterimol/L: 18.6128

Surface and Volume Properties
Accessible surface: 602.075	Positive charged surface: 334.041	Negative charged surface: 268.034	Volume: 335.5
Hydrophobic surface: 515.714	Hydrophilic surface: 86.361

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.