MMsINC Database Search


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MMsINC code: MMs00211223

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(CC(O)CN1CCCC1)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H26N2O3S/c1-17-9-11-20(12-10-17)26(24,25)22(18-7-3-2-4-8-18)16-19(23)15-21-13-5-6-14-21/h2-4,7-12,19,23H,5-6,13-16H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.602 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -3.84395	SlogP: 2.64702	Reactive groups: 0

Topological Properties
Globularity: 0.0708323	Sterimol/B1: 2.49557	Sterimol/B2: 2.68295	Sterimol/B3: 5.13688
Sterimol/B4: 9.72947	Sterimol/L: 17.1233

Surface and Volume Properties
Accessible surface: 631.422	Positive charged surface: 396.542	Negative charged surface: 234.88	Volume: 360.625
Hydrophobic surface: 567.197	Hydrophilic surface: 64.225

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00211224
ASINEX-ZINC00895885