MMsINC Database Search


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MMsINC code: MMs02119059

Type: Neutral
Formula: C₂₀H₁₆ClN₃OS

SMILES:

Clc1ccccc1-c1nc(NCc2ccc(OC)cc2)c2sccc2n1

InChI:

InChI=1/C20H16ClN3OS/c1-25-14-8-6-13(7-9-14)12-22-20-18-17(10-11-26-18)23-19(24-20)15-4-2-3-5-16(15)21/h2-11H,12H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.438 kcal/mol

Physical Properties
Molecular Weight: 381.887 g/mol	logS: -7.10292	SlogP: 5.8988	Reactive groups: 0

Topological Properties
Globularity: 0.0398456	Sterimol/B1: 2.61146	Sterimol/B2: 4.76336	Sterimol/B3: 5.19762
Sterimol/B4: 7.89628	Sterimol/L: 18.64

Surface and Volume Properties
Accessible surface: 622.166	Positive charged surface: 345.065	Negative charged surface: 271.893	Volume: 345
Hydrophobic surface: 567.104	Hydrophilic surface: 55.062

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.