MMsINC Database Search


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MMsINC code: MMs02520142

Type: Neutral
Formula: C₁₆H₁₁N₃O₂S

SMILES:

s1c2cc(ccc2nc1NC(=O)C)-c1oc2c(n1)cccc2

InChI:

InChI=1/C16H11N3O2S/c1-9(20)17-16-19-12-7-6-10(8-14(12)22-16)15-18-11-4-2-3-5-13(11)21-15/h2-8H,1H3,(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1482 kcal/mol

Physical Properties
Molecular Weight: 309.349 g/mol	logS: -6.19685	SlogP: 4.0629	Reactive groups: 0

Topological Properties
Globularity: 0.00195556	Sterimol/B1: 2.37496	Sterimol/B2: 2.37515	Sterimol/B3: 4.05899
Sterimol/B4: 4.212	Sterimol/L: 18.8298

Surface and Volume Properties
Accessible surface: 538.57	Positive charged surface: 294.733	Negative charged surface: 243.836	Volume: 275.75
Hydrophobic surface: 418.629	Hydrophilic surface: 119.941

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.