MMsINC Database Search


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MMsINC code: MMs00639860

Type: Neutral
Formula: C₂₄H₁₆N₄O₂S

SMILES:

S=C(Nc1cc(ccc1)-c1oc2cccnc2n1)NC(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C24H16N4O2S/c29-22(17-11-10-15-5-1-2-6-16(15)13-17)28-24(31)26-19-8-3-7-18(14-19)23-27-21-20(30-23)9-4-12-25-21/h1-14H,(H2,26,28,29,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.703 kcal/mol

Physical Properties
Molecular Weight: 424.484 g/mol	logS: -10.4634	SlogP: 5.1698	Reactive groups: 0

Topological Properties
Globularity: 0.0158557	Sterimol/B1: 2.80462	Sterimol/B2: 3.87224	Sterimol/B3: 5.06206
Sterimol/B4: 7.46746	Sterimol/L: 21.274

Surface and Volume Properties
Accessible surface: 688.176	Positive charged surface: 370.23	Negative charged surface: 307.679	Volume: 385.5
Hydrophobic surface: 523.197	Hydrophilic surface: 164.979

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.