MMsINC Database Search


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MMsINC code: MMs02089764

Type: Neutral
Formula: C₁₄H₁₁N₃O₂S

SMILES:

s1c2ncnc(NC(=O)c3ccc(OC)cc3)c2cc1

InChI:

InChI=1/C14H11N3O2S/c1-19-10-4-2-9(3-5-10)13(18)17-12-11-6-7-20-14(11)16-8-15-12/h2-8H,1H3,(H,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0856 kcal/mol

Physical Properties
Molecular Weight: 285.327 g/mol	logS: -4.8843	SlogP: 2.9522	Reactive groups: 0

Topological Properties
Globularity: 0.00358996	Sterimol/B1: 2.37494	Sterimol/B2: 2.37516	Sterimol/B3: 3.91781
Sterimol/B4: 5.8944	Sterimol/L: 16.1725

Surface and Volume Properties
Accessible surface: 494.622	Positive charged surface: 282.152	Negative charged surface: 206.934	Volume: 254.375
Hydrophobic surface: 374.722	Hydrophilic surface: 119.9

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.