MMsINC Database Search


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MMsINC code: MMs00235679

Type: Tautomer
Formula: C₂₀H₂₁ClN₄S

SMILES:

Clc1cc2nc([nH]c2cc1)C1CCN(CC1)C(=S)NCc1ccccc1

InChI:

InChI=1/C20H21ClN4S/c21-16-6-7-17-18(12-16)24-19(23-17)15-8-10-25(11-9-15)20(26)22-13-14-4-2-1-3-5-14/h1-7,12,15H,8-11,13H2,(H,22,26)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6312 kcal/mol

Physical Properties
Molecular Weight: 384.935 g/mol	logS: -5.96194	SlogP: 4.7368	Reactive groups: 0

Topological Properties
Globularity: 0.048856	Sterimol/B1: 2.80903	Sterimol/B2: 2.8355	Sterimol/B3: 5.13468
Sterimol/B4: 7.09457	Sterimol/L: 20.178

Surface and Volume Properties
Accessible surface: 668.344	Positive charged surface: 363.682	Negative charged surface: 304.662	Volume: 359
Hydrophobic surface: 561.412	Hydrophilic surface: 106.932

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:

MMs00235678
ASINEX-ZINC01327044