MMsINC Database Search


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MMsINC code: MMs00079437

Type: Tautomer
Formula: C₁₅H₁₆N₂OS

SMILES:

s1c2c(CCC2)c(C(=O)Nc2ccc(cc2)C)c1N

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/h5-8H,2-4,16H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1534 kcal/mol

Physical Properties
Molecular Weight: 272.372 g/mol	logS: -4.08827	SlogP: 3.37966	Reactive groups: 0

Topological Properties
Globularity: 0.0504742	Sterimol/B1: 2.9236	Sterimol/B2: 3.50419	Sterimol/B3: 3.51509
Sterimol/B4: 6.01408	Sterimol/L: 15.2418

Surface and Volume Properties
Accessible surface: 511.704	Positive charged surface: 321.721	Negative charged surface: 189.983	Volume: 260.5
Hydrophobic surface: 423.228	Hydrophilic surface: 88.476

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

Parent related molecule:

MMs00079435
ASINEX-ZINC00127200