MMsINC Database Search


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MMsINC code: MMs02456652

Type: Neutral
Formula: C₁₇H₁₅NS

SMILES:

s1cc(c2c1cccc2)\C=C(\CC)/c1ccncc1

InChI:

InChI=1/C17H15NS/c1-2-13(14-7-9-18-10-8-14)11-15-12-19-17-6-4-3-5-16(15)17/h3-12H,2H2,1H3/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2078 kcal/mol

Physical Properties
Molecular Weight: 265.38 g/mol	logS: -5.03352	SlogP: 5.2469	Reactive groups: 0

Topological Properties
Globularity: 0.0408914	Sterimol/B1: 2.41822	Sterimol/B2: 2.84175	Sterimol/B3: 3.19726
Sterimol/B4: 7.73535	Sterimol/L: 14.6801

Surface and Volume Properties
Accessible surface: 492.96	Positive charged surface: 280.438	Negative charged surface: 207.077	Volume: 268.5
Hydrophobic surface: 459.612	Hydrophilic surface: 33.348

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.