MMsINC Database Search


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MMsINC code: MMs00081003

Type: Neutral
Formula: C₁₆H₁₂ClN₃O₂S

SMILES:

Clc1ccc(cc1)-c1nnc(SCC(O)=O)n1-c1ccccc1

InChI:

InChI=1/C16H12ClN3O2S/c17-12-8-6-11(7-9-12)15-18-19-16(23-10-14(21)22)20(15)13-4-2-1-3-5-13/h1-9H,10H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.513 kcal/mol

Physical Properties
Molecular Weight: 345.81 g/mol	logS: -6.74018	SlogP: 3.7644	Reactive groups: 0

Topological Properties
Globularity: 0.0535979	Sterimol/B1: 2.51631	Sterimol/B2: 3.3718	Sterimol/B3: 3.5326
Sterimol/B4: 8.69909	Sterimol/L: 17.4619

Surface and Volume Properties
Accessible surface: 555.274	Positive charged surface: 260.1	Negative charged surface: 295.174	Volume: 299.5
Hydrophobic surface: 392.466	Hydrophilic surface: 162.808

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00081004
ASINEX-ZINC00135383