MMsINC Database Search


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MMsINC code: MMs00079436

Type: Tautomer
Formula: C₁₅H₁₆N₂OS

SMILES:

S1C2C(CCC2)=C(C(=O)Nc2ccc(cc2)C)C1=N

InChI:

InChI=1/C15H16N2OS/c1-9-5-7-10(8-6-9)17-15(18)13-11-3-2-4-12(11)19-14(13)16/h5-8,12,16H,2-4H2,1H3,(H,17,18)/b16-14+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9784 kcal/mol

Physical Properties
Molecular Weight: 272.372 g/mol	logS: -4.74898	SlogP: 3.50669	Reactive groups: 0

Topological Properties
Globularity: 0.0245205	Sterimol/B1: 2.75699	Sterimol/B2: 2.88419	Sterimol/B3: 3.26524
Sterimol/B4: 5.92641	Sterimol/L: 15.592

Surface and Volume Properties
Accessible surface: 495.157	Positive charged surface: 293.133	Negative charged surface: 202.024	Volume: 260.625
Hydrophobic surface: 371.274	Hydrophilic surface: 123.883

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs00079435
ASINEX-ZINC00127200