MMsINC Database Search


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MMsINC code: MMs01031252

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

S(=O)(=O)(NCC(Nc1ccccc1C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H22N2O2S/c1-17-10-8-9-15-20(17)23-21(18-11-4-2-5-12-18)16-22-26(24,25)19-13-6-3-7-14-19/h2-15,21-23H,16H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9559 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -4.74203	SlogP: 4.22222	Reactive groups: 0

Topological Properties
Globularity: 0.181015	Sterimol/B1: 2.25702	Sterimol/B2: 2.91209	Sterimol/B3: 6.43866
Sterimol/B4: 9.3825	Sterimol/L: 15.2945

Surface and Volume Properties
Accessible surface: 639.566	Positive charged surface: 332.026	Negative charged surface: 307.54	Volume: 356.75
Hydrophobic surface: 563.943	Hydrophilic surface: 75.623

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