MMsINC Database Search


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MMsINC code: MMs02547160

Type: Neutral
Formula: C₁₄H₁₆N₂OS

SMILES:

S1CC(=C(C(=O)N)C1=N)c1ccc(cc1)C(C)C

InChI:

InChI=1/C14H16N2OS/c1-8(2)9-3-5-10(6-4-9)11-7-18-14(16)12(11)13(15)17/h3-6,8,16H,7H2,1-2H3,(H2,15,17)/b16-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4088 kcal/mol

Physical Properties
Molecular Weight: 260.361 g/mol	logS: -5.39515	SlogP: 2.77297	Reactive groups: 0

Topological Properties
Globularity: 0.109881	Sterimol/B1: 2.70838	Sterimol/B2: 3.4225	Sterimol/B3: 4.40998
Sterimol/B4: 5.27583	Sterimol/L: 14.112

Surface and Volume Properties
Accessible surface: 483.141	Positive charged surface: 288.659	Negative charged surface: 194.482	Volume: 253.25
Hydrophobic surface: 242.057	Hydrophilic surface: 241.084

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02547161
OAKWOOD-ZINC02584885