MMsINC Database Search


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MMsINC code: MMs01798743

Type: Neutral
Formula: C₁₉H₁₅ClN₄OS

SMILES:

Clc1ccccc1CSc1nnc(n1Cc1occc1)-c1ncccc1

InChI:

InChI=1/C19H15ClN4OS/c20-16-8-2-1-6-14(16)13-26-19-23-22-18(17-9-3-4-10-21-17)24(19)12-15-7-5-11-25-15/h1-11H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1169 kcal/mol

Physical Properties
Molecular Weight: 382.875 g/mol	logS: -6.91851	SlogP: 5.4599	Reactive groups: 0

Topological Properties
Globularity: 0.0552721	Sterimol/B1: 2.52554	Sterimol/B2: 4.60189	Sterimol/B3: 5.23454
Sterimol/B4: 5.52549	Sterimol/L: 18.0643

Surface and Volume Properties
Accessible surface: 619.555	Positive charged surface: 305.56	Negative charged surface: 313.994	Volume: 344.375
Hydrophobic surface: 533.809	Hydrophilic surface: 85.746

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.