MMsINC Database Search


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MMsINC code: MMs01690441

Type: Neutral
Formula: C₁₈H₁₄ClN₅S

SMILES:

Clc1nc2c(cc1CSc1nnc(n1C)-c1cccnc1)cccc2

InChI:

InChI=1/C18H14ClN5S/c1-24-17(13-6-4-8-20-10-13)22-23-18(24)25-11-14-9-12-5-2-3-7-15(12)21-16(14)19/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.958 kcal/mol

Physical Properties
Molecular Weight: 367.864 g/mol	logS: -6.33004	SlogP: 4.9966	Reactive groups: 0

Topological Properties
Globularity: 0.0400201	Sterimol/B1: 2.4055	Sterimol/B2: 2.81127	Sterimol/B3: 4.7403
Sterimol/B4: 5.95245	Sterimol/L: 20.2175

Surface and Volume Properties
Accessible surface: 595.947	Positive charged surface: 334.494	Negative charged surface: 256.632	Volume: 326.5
Hydrophobic surface: 484.113	Hydrophilic surface: 111.834

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.