MMsINC Database Search


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MMsINC code: MMs01742789

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)=68.5198 kcal/mol

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

Topological Properties
Globularity: 0.0392591	Sterimol/B1: 3.27764	Sterimol/B2: 3.5643	Sterimol/B3: 3.8194
Sterimol/B4: 6.63079	Sterimol/L: 17.6629

Surface and Volume Properties
Accessible surface: 543.356	Positive charged surface: 293.003	Negative charged surface: 250.353	Volume: 282.25
Hydrophobic surface: 421.781	Hydrophilic surface: 121.575

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.