MMsINC Database Search


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MMsINC code: MMs00727781

Type: Neutral
Formula: C₁₆H₁₂ClN₃O₂S

SMILES:

Clc1ccc(nc1)NC(=S)Nc1cc2OC(=O)C=C(c2cc1)C

InChI:

InChI=1/C16H12ClN3O2S/c1-9-6-15(21)22-13-7-11(3-4-12(9)13)19-16(23)20-14-5-2-10(17)8-18-14/h2-8H,1H3,(H2,18,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.429 kcal/mol

Physical Properties
Molecular Weight: 345.81 g/mol	logS: -5.97262	SlogP: 3.8662	Reactive groups: 0

Topological Properties
Globularity: 0.0273504	Sterimol/B1: 2.4901	Sterimol/B2: 3.62905	Sterimol/B3: 3.85297
Sterimol/B4: 5.83211	Sterimol/L: 17.5875

Surface and Volume Properties
Accessible surface: 551.142	Positive charged surface: 276.502	Negative charged surface: 274.64	Volume: 296.25
Hydrophobic surface: 390.452	Hydrophilic surface: 160.69

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.