MMsINC Database Search


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MMsINC code: MMs03775531

Type: Neutral
Formula: C₁₇H₁₆N₂OS

SMILES:

S(C(C(=O)c1ccccc1)C)c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C17H16N2OS/c1-11-8-9-14-15(10-11)19-17(18-14)21-12(2)16(20)13-6-4-3-5-7-13/h3-10,12H,1-2H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8409 kcal/mol

Physical Properties
Molecular Weight: 296.394 g/mol	logS: -6.3281	SlogP: 4.23482	Reactive groups: 0

Topological Properties
Globularity: 0.0290285	Sterimol/B1: 2.50477	Sterimol/B2: 3.96073	Sterimol/B3: 4.09641
Sterimol/B4: 4.81763	Sterimol/L: 17.7052

Surface and Volume Properties
Accessible surface: 541.694	Positive charged surface: 294.536	Negative charged surface: 247.158	Volume: 286.5
Hydrophobic surface: 415.025	Hydrophilic surface: 126.669

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.