MMsINC Database Search


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MMsINC code: MMs00530136

Type: Neutral
Formula: C₂₃H₂₁NS

SMILES:

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

InChI:

InChI=1/C23H21NS/c1-18-7-11-23(12-8-18)25-14-13-19-9-10-22-15-21(17-24(22)16-19)20-5-3-2-4-6-20/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)=76.1358 kcal/mol

Physical Properties
Molecular Weight: 343.494 g/mol	logS: -6.38337	SlogP: 6.51362	Reactive groups: 0

Topological Properties
Globularity: 0.055309	Sterimol/B1: 2.3304	Sterimol/B2: 3.25653	Sterimol/B3: 4.53425
Sterimol/B4: 7.3508	Sterimol/L: 20.4838

Surface and Volume Properties
Accessible surface: 643.913	Positive charged surface: 334.665	Negative charged surface: 309.248	Volume: 354
Hydrophobic surface: 592.981	Hydrophilic surface: 50.932

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.