MMsINC Database Search


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MMsINC code: MMs01782284

Type: Neutral
Formula: C₁₉H₁₆ClN₃OS

SMILES:

Clc1cc(N2C(=O)C(NC2=S)Cc2c3c([nH]c2)cccc3)ccc1C

InChI:

InChI=1/C19H16ClN3OS/c1-11-6-7-13(9-15(11)20)23-18(24)17(22-19(23)25)8-12-10-21-16-5-3-2-4-14(12)16/h2-7,9-10,17,21H,8H2,1H3,(H,22,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4867 kcal/mol

Physical Properties
Molecular Weight: 369.876 g/mol	logS: -6.10734	SlogP: 3.96209	Reactive groups: 0

Topological Properties
Globularity: 0.0373046	Sterimol/B1: 2.85677	Sterimol/B2: 4.10669	Sterimol/B3: 4.36013
Sterimol/B4: 5.23572	Sterimol/L: 17.5303

Surface and Volume Properties
Accessible surface: 595.276	Positive charged surface: 288.928	Negative charged surface: 303.156	Volume: 332.625
Hydrophobic surface: 440.434	Hydrophilic surface: 154.842

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.