MMsINC Database Search


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MMsINC code: MMs01503918

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1ccc(cc1)C(=O)NC(CC)(C)C

InChI:

InChI=1/C20H26N2O3S/c1-5-20(3,4)21-19(23)16-12-14-18(15-13-16)26(24,25)22(6-2)17-10-8-7-9-11-17/h7-15H,5-6H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6813 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -4.77904	SlogP: 3.8202	Reactive groups: 0

Topological Properties
Globularity: 0.0649712	Sterimol/B1: 3.14145	Sterimol/B2: 4.49937	Sterimol/B3: 4.96621
Sterimol/B4: 5.62369	Sterimol/L: 17.9352

Surface and Volume Properties
Accessible surface: 640.958	Positive charged surface: 384.333	Negative charged surface: 256.625	Volume: 366.625
Hydrophobic surface: 497.434	Hydrophilic surface: 143.524

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.