MMsINC Database Search


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MMsINC code: MMs02756851

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc2CCN(c2cc1)C(=O)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H18N2O3S/c1-14(23)22-12-11-16-13-17(9-10-19(16)22)21-26(24,25)20-8-4-6-15-5-2-3-7-18(15)20/h2-10,13,21H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7123 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -5.21193	SlogP: 3.54957	Reactive groups: 0

Topological Properties
Globularity: 0.202262	Sterimol/B1: 3.14522	Sterimol/B2: 4.23694	Sterimol/B3: 5.17648
Sterimol/B4: 6.32584	Sterimol/L: 14.5076

Surface and Volume Properties
Accessible surface: 568.104	Positive charged surface: 318.524	Negative charged surface: 242.766	Volume: 330.25
Hydrophobic surface: 452.376	Hydrophilic surface: 115.728

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.