MMsINC Database Search


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MMsINC code: MMs00983229

Type: Neutral
Formula: C₂₀H₂₃NO₂S

SMILES:

s1c2-c3c(OCc2cc1C(=O)NC1CCC(CC1)C)cccc3C

InChI:

InChI=1/C20H23NO2S/c1-12-6-8-15(9-7-12)21-20(22)17-10-14-11-23-16-5-3-4-13(2)18(16)19(14)24-17/h3-5,10,12,15H,6-9,11H2,1-2H3,(H,21,22)/t12-,15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3957 kcal/mol

Physical Properties
Molecular Weight: 341.475 g/mol	logS: -6.36592	SlogP: 5.19082	Reactive groups: 0

Topological Properties
Globularity: 0.0299882	Sterimol/B1: 2.28536	Sterimol/B2: 3.09542	Sterimol/B3: 3.93033
Sterimol/B4: 7.5742	Sterimol/L: 18.7528

Surface and Volume Properties
Accessible surface: 598.8	Positive charged surface: 393.391	Negative charged surface: 205.409	Volume: 333.5
Hydrophobic surface: 515.486	Hydrophilic surface: 83.314

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.