MMsINC Database Search


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MMsINC code: MMs01339726

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(\N=C\c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C20H24N2O3S/c1-2-25-19-10-6-17(7-11-19)16-21-18-8-12-20(13-9-18)26(23,24)22-14-4-3-5-15-22/h6-13,16H,2-5,14-15H2,1H3/b21-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6451 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -4.35492	SlogP: 4.0105	Reactive groups: 0

Topological Properties
Globularity: 0.0350349	Sterimol/B1: 2.80149	Sterimol/B2: 3.3756	Sterimol/B3: 4.91469
Sterimol/B4: 5.63731	Sterimol/L: 21.5453

Surface and Volume Properties
Accessible surface: 663.84	Positive charged surface: 433.693	Negative charged surface: 230.147	Volume: 358.875
Hydrophobic surface: 563.032	Hydrophilic surface: 100.808

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.