MMsINC Database Search


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MMsINC code: MMs01370207

Type: Neutral
Formula: C₁₈H₁₅ClN₄S

SMILES:

Clc1ccc(cc1)C=1N(\N=C\c2cccnc2)/C(/SC=1)=N\CC=C

InChI:

InChI=1/C18H15ClN4S/c1-2-9-21-18-23(22-12-14-4-3-10-20-11-14)17(13-24-18)15-5-7-16(19)8-6-15/h2-8,10-13H,1,9H2/b21-18+,22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.27 kcal/mol

Physical Properties
Molecular Weight: 354.865 g/mol	logS: -4.4384	SlogP: 4.6583	Reactive groups: 0

Topological Properties
Globularity: 0.117757	Sterimol/B1: 3.35127	Sterimol/B2: 4.12755	Sterimol/B3: 4.45012
Sterimol/B4: 7.99968	Sterimol/L: 14.7793

Surface and Volume Properties
Accessible surface: 584.619	Positive charged surface: 288.056	Negative charged surface: 296.563	Volume: 328.25
Hydrophobic surface: 439.586	Hydrophilic surface: 145.033

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.