MMsINC Database Search


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MMsINC code: MMs01135180

Type: Neutral
Formula: C₁₇H₁₉ClN₄OS

SMILES:

Clc1nc(SCC(=O)NCc2ccccc2)nc(N2CCCC2)c1

InChI:

InChI=1/C17H19ClN4OS/c18-14-10-15(22-8-4-5-9-22)21-17(20-14)24-12-16(23)19-11-13-6-2-1-3-7-13/h1-3,6-7,10H,4-5,8-9,11-12H2,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0615 kcal/mol

Physical Properties
Molecular Weight: 362.885 g/mol	logS: -5.68795	SlogP: 3.4051	Reactive groups: 0

Topological Properties
Globularity: 0.0327239	Sterimol/B1: 3.59473	Sterimol/B2: 3.84617	Sterimol/B3: 4.94066
Sterimol/B4: 5.13587	Sterimol/L: 19.9966

Surface and Volume Properties
Accessible surface: 645.977	Positive charged surface: 381.708	Negative charged surface: 264.269	Volume: 332.25
Hydrophobic surface: 503.88	Hydrophilic surface: 142.097

Pharmacophoric Properties
Hydrogen bond donors: 1	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.