MMsINC Database Search


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MMsINC code: MMs00215289

Type: Neutral
Formula: C₂₀H₂₂ClN₅OS

SMILES:

Clc1ccc(NCc2nnc(SCC(=O)Nc3ccc(cc3C)C)n2C)cc1

InChI:

InChI=1/C20H22ClN5OS/c1-13-4-9-17(14(2)10-13)23-19(27)12-28-20-25-24-18(26(20)3)11-22-16-7-5-15(21)6-8-16/h4-10,22H,11-12H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4342 kcal/mol

Physical Properties
Molecular Weight: 415.949 g/mol	logS: -6.26182	SlogP: 5.05384	Reactive groups: 0

Topological Properties
Globularity: 0.0252622	Sterimol/B1: 2.93807	Sterimol/B2: 3.76479	Sterimol/B3: 4.36744
Sterimol/B4: 5.49585	Sterimol/L: 24.6635

Surface and Volume Properties
Accessible surface: 726.073	Positive charged surface: 408.459	Negative charged surface: 317.614	Volume: 388.625
Hydrophobic surface: 596.013	Hydrophilic surface: 130.06

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.