MMsINC Database Search


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MMsINC code: MMs00078552

Type: Neutral
Formula: C₁₈H₁₃N₃O₂S

SMILES:

s1cccc1C(=O)Nc1cc(ccc1C)-c1oc2cccnc2n1

InChI:

InChI=1/C18H13N3O2S/c1-11-6-7-12(18-21-16-14(23-18)4-2-8-19-16)10-13(11)20-17(22)15-5-3-9-24-15/h2-10H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7192 kcal/mol

Physical Properties
Molecular Weight: 335.387 g/mol	logS: -7.08916	SlogP: 4.51202	Reactive groups: 0

Topological Properties
Globularity: 0.00825114	Sterimol/B1: 2.39666	Sterimol/B2: 2.47773	Sterimol/B3: 2.88597
Sterimol/B4: 9.02364	Sterimol/L: 17.745

Surface and Volume Properties
Accessible surface: 575.151	Positive charged surface: 307.907	Negative charged surface: 267.244	Volume: 303.625
Hydrophobic surface: 480.825	Hydrophilic surface: 94.326

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.