MMsINC Database Search


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MMsINC code: MMs00621360

Type: Neutral
Formula: C₂₂H₂₁NOS

SMILES:

S(C(C(=O)NCCc1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H21NOS/c24-22(23-17-16-18-10-4-1-5-11-18)21(19-12-6-2-7-13-19)25-20-14-8-3-9-15-20/h1-15,21H,16-17H2,(H,23,24)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.987 kcal/mol

Physical Properties
Molecular Weight: 347.482 g/mol	logS: -6.17612	SlogP: 4.97437	Reactive groups: 0

Topological Properties
Globularity: 0.0618116	Sterimol/B1: 3.43862	Sterimol/B2: 3.88361	Sterimol/B3: 3.9692
Sterimol/B4: 6.35426	Sterimol/L: 18.8941

Surface and Volume Properties
Accessible surface: 637.185	Positive charged surface: 350.912	Negative charged surface: 286.273	Volume: 351.5
Hydrophobic surface: 574.544	Hydrophilic surface: 62.641

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.