MMsINC Database Search


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MMsINC code: MMs01306781

Type: Neutral
Formula: C₂₄H₂₆N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)N1CCC(CC1)C(=O)N(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C24H26N2O3S2/c27-24(22-13-15-26(16-14-22)31(28,29)23-12-7-17-30-23)25(18-20-8-3-1-4-9-20)19-21-10-5-2-6-11-21/h1-12,17,22H,13-16,18-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5621 kcal/mol

Physical Properties
Molecular Weight: 454.615 g/mol	logS: -5.17469	SlogP: 4.9106	Reactive groups: 0

Topological Properties
Globularity: 0.0975032	Sterimol/B1: 2.44618	Sterimol/B2: 3.17189	Sterimol/B3: 4.99211
Sterimol/B4: 10.4519	Sterimol/L: 17.2382

Surface and Volume Properties
Accessible surface: 696.577	Positive charged surface: 374.075	Negative charged surface: 322.502	Volume: 426.375
Hydrophobic surface: 615.995	Hydrophilic surface: 80.582

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.