MMsINC Database Search


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MMsINC code: MMs02002444

Type: Neutral
Formula: C₂₀H₁₈N₄O₂S₂

SMILES:

s1c2c(nc1NC(=O)CSc1nccn1-c1ccc(OCC)cc1)cccc2

InChI:

InChI=1/C20H18N4O2S2/c1-2-26-15-9-7-14(8-10-15)24-12-11-21-20(24)27-13-18(25)23-19-22-16-5-3-4-6-17(16)28-19/h3-12H,2,13H2,1H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8891 kcal/mol

Physical Properties
Molecular Weight: 410.522 g/mol	logS: -6.99098	SlogP: 4.6115	Reactive groups: 0

Topological Properties
Globularity: 0.0153073	Sterimol/B1: 2.32038	Sterimol/B2: 2.90155	Sterimol/B3: 3.47891
Sterimol/B4: 11.4062	Sterimol/L: 20.6161

Surface and Volume Properties
Accessible surface: 698.344	Positive charged surface: 423.129	Negative charged surface: 275.216	Volume: 370.625
Hydrophobic surface: 527.515	Hydrophilic surface: 170.829

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.