MMsINC Database Search


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MMsINC code: MMs03339337

Type: Neutral
Formula: C₂₁H₂₀N₂O₂S

SMILES:

s1cccc1C(=O)Nc1ccccc1C(=O)NC(Cc1ccccc1)C

InChI:

InChI=1/C21H20N2O2S/c1-15(14-16-8-3-2-4-9-16)22-20(24)17-10-5-6-11-18(17)23-21(25)19-12-7-13-26-19/h2-13,15H,14H2,1H3,(H,22,24)(H,23,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1534 kcal/mol

Physical Properties
Molecular Weight: 364.469 g/mol	logS: -5.46425	SlogP: 4.36137	Reactive groups: 0

Topological Properties
Globularity: 0.153368	Sterimol/B1: 2.29658	Sterimol/B2: 3.32937	Sterimol/B3: 7.64736
Sterimol/B4: 8.36976	Sterimol/L: 16.0118

Surface and Volume Properties
Accessible surface: 627.906	Positive charged surface: 328.197	Negative charged surface: 299.708	Volume: 351.375
Hydrophobic surface: 556.097	Hydrophilic surface: 71.809

Pharmacophoric Properties
Hydrogen bond donors: 2	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.