MMsINC Database Search


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MMsINC code: MMs01642414

Type: Neutral
Formula: C₁₉H₁₇ClN₄S

SMILES:

Clc1ccc(cc1)C=1N(\N=C(\C)/c2ncccc2)/C(/SC=1)=N/CC=C

InChI:

InChI=1/C19H17ClN4S/c1-3-11-22-19-24(23-14(2)17-6-4-5-12-21-17)18(13-25-19)15-7-9-16(20)10-8-15/h3-10,12-13H,1,11H2,2H3/b22-19-,23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.713 kcal/mol

Physical Properties
Molecular Weight: 368.892 g/mol	logS: -4.89748	SlogP: 5.0484	Reactive groups: 0

Topological Properties
Globularity: 0.165246	Sterimol/B1: 2.23086	Sterimol/B2: 5.71233	Sterimol/B3: 6.40381
Sterimol/B4: 7.047	Sterimol/L: 16.5303

Surface and Volume Properties
Accessible surface: 633.589	Positive charged surface: 326.525	Negative charged surface: 307.064	Volume: 348.5
Hydrophobic surface: 511.185	Hydrophilic surface: 122.404

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.