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MMsINC code: MMs00930530

Type: Neutral
Formula: C₂₃H₂₁NOS

SMILES:

S(CCC=1C=Cc2n(C=1)cc(c2)-c1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C23H21NOS/c1-25-22-9-11-23(12-10-22)26-14-13-18-7-8-21-15-20(17-24(21)16-18)19-5-3-2-4-6-19/h2-12,15-17H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3954 kcal/mol

Physical Properties
Molecular Weight: 359.493 g/mol	logS: -5.95983	SlogP: 6.2138	Reactive groups: 0

Topological Properties
Globularity: 0.0596984	Sterimol/B1: 2.21186	Sterimol/B2: 3.70056	Sterimol/B3: 4.85092
Sterimol/B4: 8.34822	Sterimol/L: 19.99

Surface and Volume Properties
Accessible surface: 659.024	Positive charged surface: 371.928	Negative charged surface: 287.096	Volume: 363.125
Hydrophobic surface: 597.497	Hydrophilic surface: 61.527

Pharmacophoric Properties
Hydrogen bond donors: 0	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.