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MMsINC code: MMs01886461

Type: Ionized
Formula: C₂₁H₁₈NO₄S-

SMILES:

s1cc(-c2ccc(OCC)cc2)c(C(=O)[O-])c1NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C21H19NO4S/c1-3-26-16-9-7-14(8-10-16)17-12-27-20(18(17)21(24)25)22-19(23)15-6-4-5-13(2)11-15/h4-12H,3H2,1-2H3,(H,22,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5741 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -6.82762	SlogP: 3.73802	Reactive groups: 0

Topological Properties
Globularity: 0.0259194	Sterimol/B1: 3.2338	Sterimol/B2: 3.29402	Sterimol/B3: 3.71756
Sterimol/B4: 5.90613	Sterimol/L: 21.5503

Surface and Volume Properties
Accessible surface: 657.439	Positive charged surface: 363.977	Negative charged surface: 293.463	Volume: 354.25
Hydrophobic surface: 526.346	Hydrophilic surface: 131.093

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01886460
IBS-ZINC04477047