MMsINC Database Search


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MMsINC code: MMs02680198

Type: Neutral
Formula: C₁₇H₁₆N₂OS

SMILES:

s1c2N(CC=C)C(=O)CN=C(c2cc1)c1cc(ccc1)C

InChI:

InChI=1/C17H16N2OS/c1-3-8-19-15(20)11-18-16(14-7-9-21-17(14)19)13-6-4-5-12(2)10-13/h3-7,9-10H,1,8,11H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3079 kcal/mol

Physical Properties
Molecular Weight: 296.394 g/mol	logS: -4.73256	SlogP: 3.42652	Reactive groups: 0

Topological Properties
Globularity: 0.220854	Sterimol/B1: 2.33436	Sterimol/B2: 3.78061	Sterimol/B3: 5.58209
Sterimol/B4: 7.30018	Sterimol/L: 12.8624

Surface and Volume Properties
Accessible surface: 525.448	Positive charged surface: 297.492	Negative charged surface: 227.956	Volume: 286.875
Hydrophobic surface: 429.699	Hydrophilic surface: 95.749

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.