MMsINC Database Search


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MMsINC code: MMs03351763

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8399 kcal/mol

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

Topological Properties
Globularity: 0.237965	Sterimol/B1: 1.969	Sterimol/B2: 4.33322	Sterimol/B3: 7.43912
Sterimol/B4: 8.80523	Sterimol/L: 14.4047

Surface and Volume Properties
Accessible surface: 640.827	Positive charged surface: 338.422	Negative charged surface: 302.406	Volume: 351.25
Hydrophobic surface: 567.907	Hydrophilic surface: 72.92

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.