MMsINC Database Search


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MMsINC code: MMs01704336

Type: Neutral
Formula: C₂₀H₂₃NO₃S

SMILES:

s1c2CCC(Cc2cc1C(OC(C(=O)N(C)C)c1ccccc1)=O)C

InChI:

InChI=1/C20H23NO3S/c1-13-9-10-16-15(11-13)12-17(25-16)20(23)24-18(19(22)21(2)3)14-7-5-4-6-8-14/h4-8,12-13,18H,9-11H2,1-3H3/t13-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8633 kcal/mol

Physical Properties
Molecular Weight: 357.474 g/mol	logS: -5.01179	SlogP: 3.95464	Reactive groups: 0

Topological Properties
Globularity: 0.0569544	Sterimol/B1: 3.18959	Sterimol/B2: 4.29822	Sterimol/B3: 4.56245
Sterimol/B4: 6.1949	Sterimol/L: 17.0066

Surface and Volume Properties
Accessible surface: 628.162	Positive charged surface: 418.563	Negative charged surface: 209.599	Volume: 344.75
Hydrophobic surface: 552.438	Hydrophilic surface: 75.724

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.