MMsINC Database Search


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MMsINC code: MMs02956511

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N\N=C\c1c2c(ccc1OCC=C)cccc2)c1ccccc1

InChI:

InChI=1/C20H18N2O3S/c1-2-14-25-20-13-12-16-8-6-7-11-18(16)19(20)15-21-22-26(23,24)17-9-4-3-5-10-17/h2-13,15,22H,1,14H2/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.398 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -5.93713	SlogP: 3.717	Reactive groups: 0

Topological Properties
Globularity: 0.0956837	Sterimol/B1: 2.49859	Sterimol/B2: 3.29458	Sterimol/B3: 5.63497
Sterimol/B4: 9.30619	Sterimol/L: 15.3363

Surface and Volume Properties
Accessible surface: 607.436	Positive charged surface: 316.489	Negative charged surface: 280.494	Volume: 338.625
Hydrophobic surface: 440.907	Hydrophilic surface: 166.529

Pharmacophoric Properties
Hydrogen bond donors: 1	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.