MMsINC Database Search


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MMsINC code: MMs01561581

Type: Neutral
Formula: C₂₁H₁₈N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1ccc(cc1)C(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C21H18N2O4S/c1-15(24)17-6-5-9-19(14-17)22-21(25)16-10-12-20(13-11-16)28(26,27)23-18-7-3-2-4-8-18/h2-14,23H,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6345 kcal/mol

Physical Properties
Molecular Weight: 394.451 g/mol	logS: -5.32898	SlogP: 3.9423	Reactive groups: 0

Topological Properties
Globularity: 0.0833377	Sterimol/B1: 3.1487	Sterimol/B2: 3.77203	Sterimol/B3: 5.55743
Sterimol/B4: 6.14862	Sterimol/L: 17.6373

Surface and Volume Properties
Accessible surface: 647.776	Positive charged surface: 337.206	Negative charged surface: 310.57	Volume: 354.25
Hydrophobic surface: 487.401	Hydrophilic surface: 160.375

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.