MMsINC Database Search


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MMsINC code: MMs02721838

Type: Neutral
Formula: C₁₆H₁₄ClN₃O₃S

SMILES:

Clc1cc(ccc1OC(=O)c1ccc(OC)cc1)\C=N\NC(=S)N

InChI:

InChI=1/C16H14ClN3O3S/c1-22-12-5-3-11(4-6-12)15(21)23-14-7-2-10(8-13(14)17)9-19-20-16(18)24/h2-9H,1H3,(H3,18,20,24)/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1499 kcal/mol

Physical Properties
Molecular Weight: 363.825 g/mol	logS: -5.46969	SlogP: 2.7349	Reactive groups: 0

Topological Properties
Globularity: 0.0341328	Sterimol/B1: 2.29727	Sterimol/B2: 3.99876	Sterimol/B3: 4.5737
Sterimol/B4: 4.87071	Sterimol/L: 22.0401

Surface and Volume Properties
Accessible surface: 618.384	Positive charged surface: 328.897	Negative charged surface: 289.487	Volume: 320.5
Hydrophobic surface: 398.54	Hydrophilic surface: 219.844

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

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Ions/Tautomers related molecules: no related molecules available.