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MMsINC code: MMs00233663

Type: Ionized
Formula: C₁₆H₁₃N₂O₄S₂-

SMILES:

S1\C(=C\2/c3c(NC/2=O)cccc3)\C(=O)N(C(C(C)C)C(=O)[O-])C1=S

InChI:

InChI=1/C16H14N2O4S2/c1-7(2)11(15(21)22)18-14(20)12(24-16(18)23)10-8-5-3-4-6-9(8)17-13(10)19/h3-7,11H,1-2H3,(H,17,19)(H,21,22)/p-1/b12-10-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4111 kcal/mol

Physical Properties
Molecular Weight: 361.422 g/mol	logS: -5.58551	SlogP: 0.9846	Reactive groups: 0

Topological Properties
Globularity: 0.0817275	Sterimol/B1: 3.2752	Sterimol/B2: 3.8519	Sterimol/B3: 4.7908
Sterimol/B4: 7.16016	Sterimol/L: 14.4438

Surface and Volume Properties
Accessible surface: 543.062	Positive charged surface: 246.97	Negative charged surface: 296.091	Volume: 307.5
Hydrophobic surface: 263.802	Hydrophilic surface: 279.26

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00233662
ASINEX-ZINC01235880