MMsINC Database Search


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MMsINC code: MMs00157877

Type: Neutral
Formula: C₂₀H₂₁NO₃S

SMILES:

S(Cc1oc2c(c1C(=O)C)c(CN(C)C)c(O)cc2)c1ccccc1

InChI:

InChI=1/C20H21NO3S/c1-13(22)19-18(12-25-14-7-5-4-6-8-14)24-17-10-9-16(23)15(20(17)19)11-21(2)3/h4-10,23H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3727 kcal/mol

Physical Properties
Molecular Weight: 355.458 g/mol	logS: -5.5942	SlogP: 5.2277	Reactive groups: 0

Topological Properties
Globularity: 0.0781405	Sterimol/B1: 2.24983	Sterimol/B2: 2.76475	Sterimol/B3: 5.43985
Sterimol/B4: 7.68589	Sterimol/L: 16.7214

Surface and Volume Properties
Accessible surface: 600.972	Positive charged surface: 378.667	Negative charged surface: 220.285	Volume: 340.75
Hydrophobic surface: 499.218	Hydrophilic surface: 101.754

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00157878
ASINEX-ZINC00778193