MMsINC Database Search


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MMsINC code: MMs02775998

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1024 kcal/mol

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

Topological Properties
Globularity: 0.093192	Sterimol/B1: 3.19025	Sterimol/B2: 3.4301	Sterimol/B3: 5.22323
Sterimol/B4: 6.57756	Sterimol/L: 17.4886

Surface and Volume Properties
Accessible surface: 641.699	Positive charged surface: 383.559	Negative charged surface: 258.14	Volume: 364.25
Hydrophobic surface: 485.942	Hydrophilic surface: 155.757

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.