MMsINC Database Search


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MMsINC code: MMs02933481

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NCCCC)c1ccc(NC(=O)C(CC)c2ccccc2)cc1

InChI:

InChI=1/C20H26N2O3S/c1-3-5-15-21-26(24,25)18-13-11-17(12-14-18)22-20(23)19(4-2)16-9-7-6-8-10-16/h6-14,19,21H,3-5,15H2,1-2H3,(H,22,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0518 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -5.01551	SlogP: 3.8973	Reactive groups: 0

Topological Properties
Globularity: 0.0962562	Sterimol/B1: 2.70897	Sterimol/B2: 4.43389	Sterimol/B3: 5.12576
Sterimol/B4: 7.88147	Sterimol/L: 19.3189

Surface and Volume Properties
Accessible surface: 674.946	Positive charged surface: 412.195	Negative charged surface: 262.751	Volume: 364.25
Hydrophobic surface: 525.939	Hydrophilic surface: 149.007

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.