MMsINC Database Search


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MMsINC code: MMs02811973

Type: Neutral
Formula: C₂₀H₁₈N₄OS

SMILES:

S(Cc1ccccc1)c1nnc(n1C)COc1c2ncccc2ccc1

InChI:

InChI=1/C20H18N4OS/c1-24-18(22-23-20(24)26-14-15-7-3-2-4-8-15)13-25-17-11-5-9-16-10-6-12-21-19(16)17/h2-12H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3413 kcal/mol

Physical Properties
Molecular Weight: 362.457 g/mol	logS: -5.50707	SlogP: 5.1266	Reactive groups: 0

Topological Properties
Globularity: 0.0270834	Sterimol/B1: 2.02056	Sterimol/B2: 3.26465	Sterimol/B3: 5.38468
Sterimol/B4: 6.52244	Sterimol/L: 20.2939

Surface and Volume Properties
Accessible surface: 639.106	Positive charged surface: 390.354	Negative charged surface: 243.892	Volume: 345.5
Hydrophobic surface: 533.377	Hydrophilic surface: 105.729

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.