MMsINC Database Search


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MMsINC code: MMs03827261

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S

SMILES:

S1CC(=O)N(C1c1c2c(cccc2)c(OC)cc1)c1ccc(OC)nc1

InChI:

InChI=1/C20H18N2O3S/c1-24-17-9-8-16(14-5-3-4-6-15(14)17)20-22(19(23)12-26-20)13-7-10-18(25-2)21-11-13/h3-11,20H,12H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.277 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -5.30209	SlogP: 4.1261	Reactive groups: 0

Topological Properties
Globularity: 0.431809	Sterimol/B1: 2.27538	Sterimol/B2: 3.31814	Sterimol/B3: 7.71839
Sterimol/B4: 9.05828	Sterimol/L: 12.0624

Surface and Volume Properties
Accessible surface: 594.065	Positive charged surface: 406.104	Negative charged surface: 179.445	Volume: 338.125
Hydrophobic surface: 494.456	Hydrophilic surface: 99.609

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.