MMsINC Database Search


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MMsINC code: MMs02830613

Type: Neutral
Formula: C₁₇H₁₄N₂OS

SMILES:

S=C(N)\C(=C\c1cc(OCc2ccccc2)ccc1)\C#N

InChI:

InChI=1/C17H14N2OS/c18-11-15(17(19)21)9-14-7-4-8-16(10-14)20-12-13-5-2-1-3-6-13/h1-10H,12H2,(H2,19,21)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.428 kcal/mol

Physical Properties
Molecular Weight: 294.378 g/mol	logS: -5.40145	SlogP: 3.72508	Reactive groups: 0

Topological Properties
Globularity: 0.0579034	Sterimol/B1: 3.18439	Sterimol/B2: 3.56598	Sterimol/B3: 3.77749
Sterimol/B4: 7.29376	Sterimol/L: 16.6949

Surface and Volume Properties
Accessible surface: 556.865	Positive charged surface: 275.72	Negative charged surface: 281.145	Volume: 285.75
Hydrophobic surface: 366.059	Hydrophilic surface: 190.806

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.