MMsINC Database Search


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MMsINC code: MMs00671179

Type: Neutral
Formula: C₁₉H₂₀ClN₅OS

SMILES:

Clc1ccc(NC(=O)CSc2nnc(n2CC(C)C)-c2ccncc2)cc1

InChI:

InChI=1/C19H20ClN5OS/c1-13(2)11-25-18(14-7-9-21-10-8-14)23-24-19(25)27-12-17(26)22-16-5-3-15(20)4-6-16/h3-10,13H,11-12H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3129 kcal/mol

Physical Properties
Molecular Weight: 401.922 g/mol	logS: -6.38952	SlogP: 4.6467	Reactive groups: 0

Topological Properties
Globularity: 0.0170399	Sterimol/B1: 2.29698	Sterimol/B2: 3.22929	Sterimol/B3: 3.98684
Sterimol/B4: 7.25246	Sterimol/L: 20.7683

Surface and Volume Properties
Accessible surface: 652.329	Positive charged surface: 379.858	Negative charged surface: 272.47	Volume: 366.75
Hydrophobic surface: 501.194	Hydrophilic surface: 151.135

Pharmacophoric Properties
Hydrogen bond donors: 1	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.