MMsINC Database Search


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MMsINC code: MMs00246963

Type: Neutral
Formula: C₁₉H₂₀ClN₅OS

SMILES:

Clc1ccc(-n2c(nnc2SCC(=O)NCC(C)C)-c2cccnc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.612 kcal/mol

Physical Properties
Molecular Weight: 401.922 g/mol	logS: -6.38952	SlogP: 3.847	Reactive groups: 0

Topological Properties
Globularity: 0.0277076	Sterimol/B1: 2.98064	Sterimol/B2: 4.04958	Sterimol/B3: 5.89376
Sterimol/B4: 6.80436	Sterimol/L: 19.976

Surface and Volume Properties
Accessible surface: 674.531	Positive charged surface: 389.145	Negative charged surface: 285.386	Volume: 367.125
Hydrophobic surface: 509.989	Hydrophilic surface: 164.542

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.