MMsINC Database Search


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MMsINC code: MMs00618560

Type: Neutral
Formula: C₁₆H₁₆ClN₃O₂S

SMILES:

Clc1ccc(nc1)NC(=S)NC(=O)c1cc(OC(C)C)ccc1

InChI:

InChI=1/C16H16ClN3O2S/c1-10(2)22-13-5-3-4-11(8-13)15(21)20-16(23)19-14-7-6-12(17)9-18-14/h3-10H,1-2H3,(H2,18,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.397 kcal/mol

Physical Properties
Molecular Weight: 349.842 g/mol	logS: -5.31057	SlogP: 3.649	Reactive groups: 0

Topological Properties
Globularity: 0.0157577	Sterimol/B1: 2.06285	Sterimol/B2: 4.23188	Sterimol/B3: 4.55592
Sterimol/B4: 4.64451	Sterimol/L: 20.412

Surface and Volume Properties
Accessible surface: 597.191	Positive charged surface: 323.311	Negative charged surface: 273.879	Volume: 311.375
Hydrophobic surface: 427.888	Hydrophilic surface: 169.303

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.