MMsINC Database Search


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MMsINC code: MMs03316643

Type: Ionized
Formula: C₂₁H₂₀NO₃S-

SMILES:

s1c(nc(C)c1C(=O)[O-])-c1ccc(cc1)COc1ccc(cc1)C(C)C

InChI:

InChI=1/C21H21NO3S/c1-13(2)16-8-10-18(11-9-16)25-12-15-4-6-17(7-5-15)20-22-14(3)19(26-20)21(23)24/h4-11,13H,12H2,1-3H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4806 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -6.95897	SlogP: 4.45082	Reactive groups: 0

Topological Properties
Globularity: 0.0298424	Sterimol/B1: 2.41335	Sterimol/B2: 3.68403	Sterimol/B3: 3.7925
Sterimol/B4: 6.13377	Sterimol/L: 21.74

Surface and Volume Properties
Accessible surface: 659.308	Positive charged surface: 375.3	Negative charged surface: 284.009	Volume: 354.875
Hydrophobic surface: 518.405	Hydrophilic surface: 140.903

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03316642
PUBCHEM-ZINC05592515