MMsINC Database Search


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MMsINC code: MMs02775995

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

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

InChI:

InChI=1/C20H26N2O3S/c1-4-15(3)22-26(24,25)18-13-11-17(12-14-18)21-20(23)19(5-2)16-9-7-6-8-10-16/h6-15,19,22H,4-5H2,1-3H3,(H,21,23)/t15-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4965 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -4.8275	SlogP: 3.8957	Reactive groups: 0

Topological Properties
Globularity: 0.0890633	Sterimol/B1: 3.44241	Sterimol/B2: 4.66217	Sterimol/B3: 4.85657
Sterimol/B4: 5.62251	Sterimol/L: 18.3901

Surface and Volume Properties
Accessible surface: 646.799	Positive charged surface: 390.098	Negative charged surface: 256.701	Volume: 366.25
Hydrophobic surface: 485.298	Hydrophilic surface: 161.501

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.