MMsINC Database Search


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MMsINC code: MMs00511565

Type: Neutral
Formula: C₂₀H₁₆N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)-c1oc2c(n1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C20H16N2O3S/c1-14-6-12-17(13-7-14)26(23,24)22-16-10-8-15(9-11-16)20-21-18-4-2-3-5-19(18)25-20/h2-13,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4749 kcal/mol

Physical Properties
Molecular Weight: 364.425 g/mol	logS: -6.83631	SlogP: 4.60402	Reactive groups: 0

Topological Properties
Globularity: 0.063585	Sterimol/B1: 2.03376	Sterimol/B2: 3.07456	Sterimol/B3: 3.98106
Sterimol/B4: 8.55429	Sterimol/L: 16.7469

Surface and Volume Properties
Accessible surface: 612.974	Positive charged surface: 334.473	Negative charged surface: 278.5	Volume: 334.375
Hydrophobic surface: 490.147	Hydrophilic surface: 122.827

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.