MMsINC Database Search


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MMsINC code: MMs00246480

Type: Neutral
Formula: C₁₉H₂₀ClN₅OS

SMILES:

Clc1cc(NC(=O)CSc2nnc(n2CCC)-c2cccnc2)c(cc1)C

InChI:

InChI=1/C19H20ClN5OS/c1-3-9-25-18(14-5-4-8-21-11-14)23-24-19(25)27-12-17(26)22-16-10-15(20)7-6-13(16)2/h4-8,10-11H,3,9,12H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8318 kcal/mol

Physical Properties
Molecular Weight: 401.922 g/mol	logS: -6.34822	SlogP: 4.70912	Reactive groups: 0

Topological Properties
Globularity: 0.0262766	Sterimol/B1: 2.0698	Sterimol/B2: 2.68209	Sterimol/B3: 4.62412
Sterimol/B4: 8.25393	Sterimol/L: 20.1649

Surface and Volume Properties
Accessible surface: 665.656	Positive charged surface: 383.909	Negative charged surface: 281.747	Volume: 367.75
Hydrophobic surface: 525.235	Hydrophilic surface: 140.421

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.