MMsINC Database Search


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MMsINC code: MMs01181724

Type: Neutral
Formula: C₂₃H₂₀N₂O₂S

SMILES:

S(CC(=O)N(Cc1ccccc1)Cc1oc2c(c1)cccc2)c1ccncc1

InChI:

InChI=1/C23H20N2O2S/c26-23(17-28-21-10-12-24-13-11-21)25(15-18-6-2-1-3-7-18)16-20-14-19-8-4-5-9-22(19)27-20/h1-14H,15-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0695 kcal/mol

Physical Properties
Molecular Weight: 388.491 g/mol	logS: -6.34877	SlogP: 5.6817	Reactive groups: 0

Topological Properties
Globularity: 0.0773961	Sterimol/B1: 2.4982	Sterimol/B2: 3.58545	Sterimol/B3: 4.08089
Sterimol/B4: 10.7724	Sterimol/L: 16.8112

Surface and Volume Properties
Accessible surface: 656.09	Positive charged surface: 384.506	Negative charged surface: 266.529	Volume: 375.375
Hydrophobic surface: 563.153	Hydrophilic surface: 92.937

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.