MMsINC Database Search


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MMsINC code: MMs02681642

Type: Neutral
Formula: C₁₇H₁₆N₂OS

SMILES:

S=C1NC2CC(Oc3c2cccc3)(N1c1ccccc1)C

InChI:

InChI=1/C17H16N2OS/c1-17-11-14(13-9-5-6-10-15(13)20-17)18-16(21)19(17)12-7-3-2-4-8-12/h2-10,14H,11H2,1H3,(H,18,21)/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4329 kcal/mol

Physical Properties
Molecular Weight: 296.394 g/mol	logS: -5.47668	SlogP: 3.7166	Reactive groups: 0

Topological Properties
Globularity: 0.186794	Sterimol/B1: 2.4146	Sterimol/B2: 3.25414	Sterimol/B3: 5.81738
Sterimol/B4: 7.27734	Sterimol/L: 13.583

Surface and Volume Properties
Accessible surface: 489.249	Positive charged surface: 278.366	Negative charged surface: 210.883	Volume: 280.75
Hydrophobic surface: 389.55	Hydrophilic surface: 99.699

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

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.