MMsINC Database Search


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MMsINC code: MMs01169402

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S1CC(=O)N(c2c1cccc2)CCCC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C20H22N2O2S/c1-15(16-8-3-2-4-9-16)21-19(23)12-7-13-22-17-10-5-6-11-18(17)25-14-20(22)24/h2-6,8-11,15H,7,12-14H2,1H3,(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8913 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -5.00259	SlogP: 3.8784	Reactive groups: 0

Topological Properties
Globularity: 0.0535448	Sterimol/B1: 2.3408	Sterimol/B2: 3.04776	Sterimol/B3: 5.3194
Sterimol/B4: 7.09137	Sterimol/L: 18.9202

Surface and Volume Properties
Accessible surface: 631.444	Positive charged surface: 371.777	Negative charged surface: 259.667	Volume: 346.875
Hydrophobic surface: 504.775	Hydrophilic surface: 126.669

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.