MMsINC Database Search


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MMsINC code: MMs02002314

Type: Neutral
Formula: C₂₀H₁₈N₄OS₂

SMILES:

s1c2c(nc1NC(=O)CSc1nccn1-c1cccc(C)c1C)cccc2

InChI:

InChI=1/C20H18N4OS2/c1-13-6-5-8-16(14(13)2)24-11-10-21-20(24)26-12-18(25)23-19-22-15-7-3-4-9-17(15)27-19/h3-11H,12H2,1-2H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.791 kcal/mol

Physical Properties
Molecular Weight: 394.523 g/mol	logS: -7.24778	SlogP: 4.82964	Reactive groups: 0

Topological Properties
Globularity: 0.0439432	Sterimol/B1: 2.12814	Sterimol/B2: 2.87145	Sterimol/B3: 5.43555
Sterimol/B4: 9.30942	Sterimol/L: 18.7166

Surface and Volume Properties
Accessible surface: 662.866	Positive charged surface: 386.857	Negative charged surface: 276.009	Volume: 361.75
Hydrophobic surface: 534.192	Hydrophilic surface: 128.674

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.