MMsINC Database Search


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MMsINC code: MMs02368807

Type: Neutral
Formula: C₁₇H₁₆N₂OS

SMILES:

S=C(Nc1ccccc1C(=O)c1ccccc1)NCC=C

InChI:

InChI=1/C17H16N2OS/c1-2-12-18-17(21)19-15-11-7-6-10-14(15)16(20)13-8-4-3-5-9-13/h2-11H,1,12H2,(H2,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.134 kcal/mol

Physical Properties
Molecular Weight: 296.394 g/mol	logS: -5.21387	SlogP: 3.39	Reactive groups: 0

Topological Properties
Globularity: 0.144668	Sterimol/B1: 4.06104	Sterimol/B2: 4.22501	Sterimol/B3: 5.81491
Sterimol/B4: 6.3479	Sterimol/L: 14.0763

Surface and Volume Properties
Accessible surface: 539.446	Positive charged surface: 287.12	Negative charged surface: 252.326	Volume: 291
Hydrophobic surface: 381.132	Hydrophilic surface: 158.314

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.