MMsINC Database Search


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MMsINC code: MMs01846862

Type: Neutral
Formula: C₂₀H₁₈N₆O₂S

SMILES:

S(CC(=O)Nc1cc(ccc1)C)c1nnc(n1Cc1occc1)-c1nccnc1

InChI:

InChI=1/C20H18N6O2S/c1-14-4-2-5-15(10-14)23-18(27)13-29-20-25-24-19(17-11-21-7-8-22-17)26(20)12-16-6-3-9-28-16/h2-11H,12-13H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4849 kcal/mol

Physical Properties
Molecular Weight: 406.47 g/mol	logS: -5.62853	SlogP: 3.68202	Reactive groups: 0

Topological Properties
Globularity: 0.0416212	Sterimol/B1: 2.50889	Sterimol/B2: 4.57743	Sterimol/B3: 5.46873
Sterimol/B4: 6.23182	Sterimol/L: 20.8711

Surface and Volume Properties
Accessible surface: 668.169	Positive charged surface: 411.408	Negative charged surface: 256.761	Volume: 370.375
Hydrophobic surface: 523.873	Hydrophilic surface: 144.296

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.