MMsINC Database Search


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MMsINC code: MMs03624285

Type: Neutral
Formula: C₁₇H₁₄N₂OS

SMILES:

S1\C(=C/c2ccccc2)\C(=O)N=C1NCc1ccccc1

InChI:

InChI=1/C17H14N2OS/c20-16-15(11-13-7-3-1-4-8-13)21-17(19-16)18-12-14-9-5-2-6-10-14/h1-11H,12H2,(H,18,19,20)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8564 kcal/mol

Physical Properties
Molecular Weight: 294.378 g/mol	logS: -4.95333	SlogP: 3.7131	Reactive groups: 0

Topological Properties
Globularity: 0.0331837	Sterimol/B1: 3.34441	Sterimol/B2: 3.49019	Sterimol/B3: 3.71934
Sterimol/B4: 4.18403	Sterimol/L: 18.3831

Surface and Volume Properties
Accessible surface: 544.535	Positive charged surface: 296.092	Negative charged surface: 248.442	Volume: 282
Hydrophobic surface: 425.085	Hydrophilic surface: 119.45

Pharmacophoric Properties
Hydrogen bond donors: 1	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.