MMsINC Database Search


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MMsINC code: MMs00157092

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C)c1cc(ccc1)C(=O)Nc1ccccc1C

InChI:

InChI=1/C21H20N2O3S/c1-15-7-5-10-18(13-15)23-27(25,26)19-11-6-9-17(14-19)21(24)22-20-12-4-3-8-16(20)2/h3-14,23H,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.294 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -5.6511	SlogP: 4.35654	Reactive groups: 0

Topological Properties
Globularity: 0.177474	Sterimol/B1: 2.27918	Sterimol/B2: 2.51058	Sterimol/B3: 6.70886
Sterimol/B4: 8.55036	Sterimol/L: 14.7527

Surface and Volume Properties
Accessible surface: 634.745	Positive charged surface: 343.929	Negative charged surface: 290.816	Volume: 353.5
Hydrophobic surface: 530.311	Hydrophilic surface: 104.434

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.