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MMsINC code: MMs01605175

Type: Neutral
Formula: C₁₆H₁₅ClN₄O₂S

SMILES:

Clc1cc2[nH]c(SCC(=O)NCc3ccc(OC)cc3)nc2nc1

InChI:

InChI=1/C16H15ClN4O2S/c1-23-12-4-2-10(3-5-12)7-18-14(22)9-24-16-20-13-6-11(17)8-19-15(13)21-16/h2-6,8H,7,9H2,1H3,(H,18,22)(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6755 kcal/mol

Physical Properties
Molecular Weight: 362.841 g/mol	logS: -6.13178	SlogP: 3.2948	Reactive groups: 0

Topological Properties
Globularity: 0.0293626	Sterimol/B1: 2.8791	Sterimol/B2: 2.98847	Sterimol/B3: 4.53109
Sterimol/B4: 6.86265	Sterimol/L: 21.1646

Surface and Volume Properties
Accessible surface: 632.434	Positive charged surface: 375.004	Negative charged surface: 257.43	Volume: 316.75
Hydrophobic surface: 455.373	Hydrophilic surface: 177.061

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.