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MMsINC code: MMs00444013

Type: Neutral
Formula: C₁₆H₁₈N₂O₅S₂

SMILES:

s1c(C)c(S(=O)(=O)NCc2ccc(cc2)C(O)=O)cc1C(=O)NCC

InChI:

InChI=1/C16H18N2O5S2/c1-3-17-15(19)13-8-14(10(2)24-13)25(22,23)18-9-11-4-6-12(7-5-11)16(20)21/h4-8,18H,3,9H2,1-2H3,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8515 kcal/mol

Physical Properties
Molecular Weight: 382.461 g/mol	logS: -3.55356	SlogP: 2.24932	Reactive groups: 0

Topological Properties
Globularity: 0.0803969	Sterimol/B1: 2.13152	Sterimol/B2: 3.60957	Sterimol/B3: 5.07204
Sterimol/B4: 7.15186	Sterimol/L: 20.0081

Surface and Volume Properties
Accessible surface: 624.691	Positive charged surface: 336.195	Negative charged surface: 288.496	Volume: 327.625
Hydrophobic surface: 381.893	Hydrophilic surface: 242.798

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00444014
ASINEX-ZINC06680118