MMsINC Database Search


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MMsINC code: MMs01854477

Type: Neutral
Formula: C₁₉H₁₅ClN₄S

SMILES:

Clc1ccc(-n2ncc3c2ncnc3SCc2cc(ccc2)C)cc1

InChI:

InChI=1/C19H15ClN4S/c1-13-3-2-4-14(9-13)11-25-19-17-10-23-24(18(17)21-12-22-19)16-7-5-15(20)6-8-16/h2-10,12H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5259 kcal/mol

Physical Properties
Molecular Weight: 366.876 g/mol	logS: -7.3616	SlogP: 5.33602	Reactive groups: 0

Topological Properties
Globularity: 0.0474777	Sterimol/B1: 2.3372	Sterimol/B2: 3.8099	Sterimol/B3: 4.39872
Sterimol/B4: 5.80114	Sterimol/L: 20.463

Surface and Volume Properties
Accessible surface: 624.117	Positive charged surface: 340.567	Negative charged surface: 277.811	Volume: 337.125
Hydrophobic surface: 532.522	Hydrophilic surface: 91.595

Pharmacophoric Properties
Hydrogen bond donors: 0	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.