MMsINC Database Search


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MMsINC code: MMs01030632

Type: Neutral
Formula: C₁₇H₁₄N₂OS

SMILES:

s1c(ccc1C(=O)NCc1cccnc1)-c1ccccc1

InChI:

InChI=1/C17H14N2OS/c20-17(19-12-13-5-4-10-18-11-13)16-9-8-15(21-16)14-6-2-1-3-7-14/h1-11H,12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4928 kcal/mol

Physical Properties
Molecular Weight: 294.378 g/mol	logS: -4.24262	SlogP: 4.0065	Reactive groups: 0

Topological Properties
Globularity: 0.0306319	Sterimol/B1: 3.1549	Sterimol/B2: 3.52393	Sterimol/B3: 3.71052
Sterimol/B4: 6.89349	Sterimol/L: 16.5536

Surface and Volume Properties
Accessible surface: 549.66	Positive charged surface: 304.263	Negative charged surface: 245.397	Volume: 282.375
Hydrophobic surface: 483.186	Hydrophilic surface: 66.474

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.