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MMsINC code: MMs00467069

Type: Neutral
Formula: C₂₀H₂₀N₂O₂S

SMILES:

S1C2N(C(C(=O)NCc3ccccc3)C1(C)C)C(=O)c1c2cccc1

InChI:

InChI=1/C20H20N2O2S/c1-20(2)16(17(23)21-12-13-8-4-3-5-9-13)22-18(24)14-10-6-7-11-15(14)19(22)25-20/h3-11,16,19H,12H2,1-2H3,(H,21,23)/t16-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7313 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -5.16376	SlogP: 3.7133	Reactive groups: 0

Topological Properties
Globularity: 0.0711186	Sterimol/B1: 2.17489	Sterimol/B2: 2.57256	Sterimol/B3: 5.48335
Sterimol/B4: 6.52055	Sterimol/L: 18.05

Surface and Volume Properties
Accessible surface: 596.895	Positive charged surface: 328.886	Negative charged surface: 268.009	Volume: 336.375
Hydrophobic surface: 464.436	Hydrophilic surface: 132.459

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.