MMsINC Database Search


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MMsINC code: MMs00649309

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S

SMILES:

S=C(Nc1cc2c(cc1)cccc2)NC(=O)c1cc(OC)cc(OC)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.561 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -6.797	SlogP: 3.9838	Reactive groups: 0

Topological Properties
Globularity: 0.0178606	Sterimol/B1: 2.37972	Sterimol/B2: 2.75179	Sterimol/B3: 3.49426
Sterimol/B4: 6.85131	Sterimol/L: 19.6422

Surface and Volume Properties
Accessible surface: 625.948	Positive charged surface: 390.807	Negative charged surface: 224.602	Volume: 341.5
Hydrophobic surface: 498.34	Hydrophilic surface: 127.608

Pharmacophoric Properties
Hydrogen bond donors: 2	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.