MMsINC Database Search


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MMsINC code: MMs02743064

Type: Neutral
Formula: C₁₉H₂₆N₂O₄S₂

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC)c1ccc(S(=O)(=O)NC(C)(C)C)cc1

InChI:

InChI=1/C19H26N2O4S2/c1-5-21(15-16-9-7-6-8-10-16)27(24,25)18-13-11-17(12-14-18)26(22,23)20-19(2,3)4/h6-14,20H,5,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4181 kcal/mol

Physical Properties
Molecular Weight: 410.559 g/mol	logS: -4.21316	SlogP: 3.2406	Reactive groups: 0

Topological Properties
Globularity: 0.0576217	Sterimol/B1: 2.49363	Sterimol/B2: 3.97434	Sterimol/B3: 4.47415
Sterimol/B4: 8.13393	Sterimol/L: 18.2106

Surface and Volume Properties
Accessible surface: 631.803	Positive charged surface: 358.293	Negative charged surface: 273.51	Volume: 375.625
Hydrophobic surface: 445.134	Hydrophilic surface: 186.669

Pharmacophoric Properties
Hydrogen bond donors: 1	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.