MMsINC Database Search


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MMsINC code: MMs02875667

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S₂

SMILES:

s1cccc1\C=C\C(=O)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1

InChI:

InChI=1/C20H18N2O3S2/c1-22(17-6-3-2-4-7-17)27(24,25)19-12-9-16(10-13-19)21-20(23)14-11-18-8-5-15-26-18/h2-15H,1H3,(H,21,23)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8617 kcal/mol

Physical Properties
Molecular Weight: 398.507 g/mol	logS: -5.40478	SlogP: 4.2251	Reactive groups: 0

Topological Properties
Globularity: 0.070992	Sterimol/B1: 2.33738	Sterimol/B2: 3.5749	Sterimol/B3: 4.78041
Sterimol/B4: 7.22358	Sterimol/L: 19.7897

Surface and Volume Properties
Accessible surface: 639.506	Positive charged surface: 313.288	Negative charged surface: 326.218	Volume: 357.75
Hydrophobic surface: 538.74	Hydrophilic surface: 100.766

Pharmacophoric Properties
Hydrogen bond donors: 1	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.