MMsINC Database Search


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MMsINC code: MMs01724887

Type: Neutral
Formula: C₁₇H₁₅ClN₄S

SMILES:

Clc1ccccc1C1=NCc2n(-c3sc(cc13)CC)c(nn2)C

InChI:

InChI=1/C17H15ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h4-8H,3,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9978 kcal/mol

Physical Properties
Molecular Weight: 342.854 g/mol	logS: -5.0298	SlogP: 4.47039	Reactive groups: 0

Topological Properties
Globularity: 0.234573	Sterimol/B1: 2.54	Sterimol/B2: 4.08483	Sterimol/B3: 4.31087
Sterimol/B4: 9.68394	Sterimol/L: 13.6373

Surface and Volume Properties
Accessible surface: 537.957	Positive charged surface: 295.944	Negative charged surface: 242.013	Volume: 308.375
Hydrophobic surface: 444.87	Hydrophilic surface: 93.087

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.