MMsINC Database Search


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MMsINC code: MMs00235684

Type: Tautomer
Formula: C₁₉H₁₉ClN₄S

SMILES:

Clc1ccc(NC(=S)N2CCC(CC2)c2[nH]c3c(n2)cccc3)cc1

InChI:

InChI=1/C19H19ClN4S/c20-14-5-7-15(8-6-14)21-19(25)24-11-9-13(10-12-24)18-22-16-3-1-2-4-17(16)23-18/h1-8,13H,9-12H2,(H,21,25)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.375 kcal/mol

Physical Properties
Molecular Weight: 370.908 g/mol	logS: -6.0179	SlogP: 4.7927	Reactive groups: 0

Topological Properties
Globularity: 0.0761392	Sterimol/B1: 2.8157	Sterimol/B2: 4.87688	Sterimol/B3: 5.04858
Sterimol/B4: 5.48474	Sterimol/L: 18.8978

Surface and Volume Properties
Accessible surface: 618.181	Positive charged surface: 323.112	Negative charged surface: 295.069	Volume: 344.125
Hydrophobic surface: 500.614	Hydrophilic surface: 117.567

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Parent related molecule:

MMs00235683
ASINEX-ZINC01327052