MMsINC Database Search


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MMsINC code: MMs02010163

Type: Neutral
Formula: C₂₃H₂₁NS

SMILES:

S(Cc1ccc(cc1)C)c1c2c(n(c1)Cc1ccccc1)cccc2

InChI:

InChI=1/C23H21NS/c1-18-11-13-20(14-12-18)17-25-23-16-24(15-19-7-3-2-4-8-19)22-10-6-5-9-21(22)23/h2-14,16H,15,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8985 kcal/mol

Physical Properties
Molecular Weight: 343.494 g/mol	logS: -6.59991	SlogP: 6.82312	Reactive groups: 0

Topological Properties
Globularity: 0.0626578	Sterimol/B1: 3.01957	Sterimol/B2: 4.41451	Sterimol/B3: 5.49338
Sterimol/B4: 6.83212	Sterimol/L: 17.7804

Surface and Volume Properties
Accessible surface: 635.198	Positive charged surface: 351.898	Negative charged surface: 277.112	Volume: 354.625
Hydrophobic surface: 586.319	Hydrophilic surface: 48.879

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