MMsINC Database Search


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MMsINC code: MMs02523540

Type: Ionized
Formula: C₁₄H₉ClN₃O₂S₂-

SMILES:

Clc1ccc(-n2c(nnc2SCC(=O)[O-])-c2sccc2)cc1

InChI:

InChI=1/C14H10ClN3O2S2/c15-9-3-5-10(6-4-9)18-13(11-2-1-7-21-11)16-17-14(18)22-8-12(19)20/h1-7H,8H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1122 kcal/mol

Physical Properties
Molecular Weight: 350.83 g/mol	logS: -6.62318	SlogP: 2.4912	Reactive groups: 0

Topological Properties
Globularity: 0.076086	Sterimol/B1: 2.28759	Sterimol/B2: 3.14046	Sterimol/B3: 3.78457
Sterimol/B4: 9.50175	Sterimol/L: 14.7403

Surface and Volume Properties
Accessible surface: 542.568	Positive charged surface: 199.43	Negative charged surface: 343.138	Volume: 285.625
Hydrophobic surface: 382.036	Hydrophilic surface: 160.532

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

search links for this molecule:

Parent related molecule:

MMs02523539
NIH-ZINC01455555