MMsINC Database Search


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MMsINC code: MMs00906933

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S1CC(=O)N(c2cc(ccc12)C(=O)NC(CC)C)Cc1ccccc1

InChI:

InChI=1/C20H22N2O2S/c1-3-14(2)21-20(24)16-9-10-18-17(11-16)22(19(23)13-25-18)12-15-7-5-4-6-8-15/h4-11,14H,3,12-13H2,1-2H3,(H,21,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8871 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -5.42144	SlogP: 4.1202	Reactive groups: 0

Topological Properties
Globularity: 0.0766629	Sterimol/B1: 3.16869	Sterimol/B2: 4.48887	Sterimol/B3: 4.67145
Sterimol/B4: 6.58105	Sterimol/L: 15.9738

Surface and Volume Properties
Accessible surface: 604.679	Positive charged surface: 359.938	Negative charged surface: 244.741	Volume: 345.375
Hydrophobic surface: 455.01	Hydrophilic surface: 149.669

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.