MMsINC Database Search


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MMsINC code: MMs02024359

Type: Neutral
Formula: C₂₀H₁₈N₆O₂S

SMILES:

S(CC(=O)Nc1cc(ccc1)C)c1ncnc2n(nnc12)-c1ccc(OC)cc1

InChI:

InChI=1/C20H18N6O2S/c1-13-4-3-5-14(10-13)23-17(27)11-29-20-18-19(21-12-22-20)26(25-24-18)15-6-8-16(28-2)9-7-15/h3-10,12H,11H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.002 kcal/mol

Physical Properties
Molecular Weight: 406.47 g/mol	logS: -6.39528	SlogP: 3.25832	Reactive groups: 0

Topological Properties
Globularity: 0.00711905	Sterimol/B1: 2.28904	Sterimol/B2: 2.61489	Sterimol/B3: 3.454
Sterimol/B4: 5.7121	Sterimol/L: 24.0039

Surface and Volume Properties
Accessible surface: 686.994	Positive charged surface: 422.396	Negative charged surface: 264.598	Volume: 368.875
Hydrophobic surface: 497.122	Hydrophilic surface: 189.872

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.