MMsINC Database Search


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MMsINC code: MMs00972263

Type: Neutral
Formula: C₂₁H₁₈N₂O₃S

SMILES:

s1c-2c(cc1C(=O)NCc1ccccc1OC)C(=O)Nc1c-2cc(cc1)C

InChI:

InChI=1/C21H18N2O3S/c1-12-7-8-16-14(9-12)19-15(20(24)23-16)10-18(27-19)21(25)22-11-13-5-3-4-6-17(13)26-2/h3-10H,11H2,1-2H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.24 kcal/mol

Physical Properties
Molecular Weight: 378.452 g/mol	logS: -6.34955	SlogP: 4.49422	Reactive groups: 0

Topological Properties
Globularity: 0.0801594	Sterimol/B1: 1.969	Sterimol/B2: 4.18447	Sterimol/B3: 5.52472
Sterimol/B4: 9.32014	Sterimol/L: 16.5669

Surface and Volume Properties
Accessible surface: 645.746	Positive charged surface: 372.508	Negative charged surface: 273.238	Volume: 348.125
Hydrophobic surface: 525.672	Hydrophilic surface: 120.074

Pharmacophoric Properties
Hydrogen bond donors: 2	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.