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MMsINC code: MMs02052045

Type: Ionized
Formula: C₂₀H₁₇N₂O₄S₂-

SMILES:

s1cc(nc1SCC(=O)NCc1ccc(cc1)C(=O)[O-])-c1ccc(OC)cc1

InChI:

InChI=1/C20H18N2O4S2/c1-26-16-8-6-14(7-9-16)17-11-27-20(22-17)28-12-18(23)21-10-13-2-4-15(5-3-13)19(24)25/h2-9,11H,10,12H2,1H3,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2574 kcal/mol

Physical Properties
Molecular Weight: 413.498 g/mol	logS: -6.49353	SlogP: 2.8571	Reactive groups: 0

Topological Properties
Globularity: 0.0612295	Sterimol/B1: 3.2436	Sterimol/B2: 4.22714	Sterimol/B3: 5.0306
Sterimol/B4: 7.92942	Sterimol/L: 20.1328

Surface and Volume Properties
Accessible surface: 698.193	Positive charged surface: 360.873	Negative charged surface: 337.32	Volume: 371.75
Hydrophobic surface: 498.973	Hydrophilic surface: 199.22

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02052044
IFLAB-ZINC04393918