MMsINC Database Search


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MMsINC code: MMs01027109

Type: Neutral
Formula: C₂₁H₁₈N₂O₂S

SMILES:

S(c1c2c([nH]c1C(=O)NCc1occc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C21H18N2O2S/c1-14-8-10-16(11-9-14)26-20-17-6-2-3-7-18(17)23-19(20)21(24)22-13-15-5-4-12-25-15/h2-12,23H,13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2148 kcal/mol

Physical Properties
Molecular Weight: 362.453 g/mol	logS: -6.81248	SlogP: 5.41692	Reactive groups: 0

Topological Properties
Globularity: 0.11744	Sterimol/B1: 2.38048	Sterimol/B2: 2.45434	Sterimol/B3: 6.0492
Sterimol/B4: 10.6501	Sterimol/L: 16.2744

Surface and Volume Properties
Accessible surface: 637.956	Positive charged surface: 334.201	Negative charged surface: 300.895	Volume: 345.125
Hydrophobic surface: 565.305	Hydrophilic surface: 72.651

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.