MMsINC Database Search


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MMsINC code: MMs02593491

Type: Neutral
Formula: C₁₆H₁₅N₃OS

SMILES:

S1\C(=C/c2[nH]ccc2)\C(=O)N=C1Nc1ccc(cc1)CC

InChI:

InChI=1/C16H15N3OS/c1-2-11-5-7-12(8-6-11)18-16-19-15(20)14(21-16)10-13-4-3-9-17-13/h3-10,17H,2H2,1H3,(H,18,19,20)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0189 kcal/mol

Physical Properties
Molecular Weight: 297.382 g/mol	logS: -4.59457	SlogP: 3.65947	Reactive groups: 0

Topological Properties
Globularity: 0.0351938	Sterimol/B1: 2.48003	Sterimol/B2: 3.0865	Sterimol/B3: 3.8318
Sterimol/B4: 6.19025	Sterimol/L: 16.875

Surface and Volume Properties
Accessible surface: 543.238	Positive charged surface: 308.038	Negative charged surface: 235.2	Volume: 282.25
Hydrophobic surface: 362.056	Hydrophilic surface: 181.182

Pharmacophoric Properties
Hydrogen bond donors: 2	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.