MMsINC Database Search


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MMsINC code: MMs01004198

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCC(Nc1cc(OC)ccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H22N2O3S/c1-26-19-12-8-11-18(15-19)23-21(17-9-4-2-5-10-17)16-22-27(24,25)20-13-6-3-7-14-20/h2-15,21-23H,16H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2803 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -4.63194	SlogP: 3.9224	Reactive groups: 0

Topological Properties
Globularity: 0.0990852	Sterimol/B1: 3.05427	Sterimol/B2: 3.91368	Sterimol/B3: 4.6213
Sterimol/B4: 9.48561	Sterimol/L: 17.9065

Surface and Volume Properties
Accessible surface: 658.463	Positive charged surface: 380.348	Negative charged surface: 278.115	Volume: 365.5
Hydrophobic surface: 565.406	Hydrophilic surface: 93.057

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.