MMsINC Database Search


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MMsINC code: MMs02761153

Type: Neutral
Formula: C₁₄H₁₄N₂OS

SMILES:

S(C)c1ccccc1C(=O)NCc1cccnc1

InChI:

InChI=1/C14H14N2OS/c1-18-13-7-3-2-6-12(13)14(17)16-10-11-5-4-8-15-9-11/h2-9H,10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7441 kcal/mol

Physical Properties
Molecular Weight: 258.345 g/mol	logS: -3.06217	SlogP: 2.9999	Reactive groups: 0

Topological Properties
Globularity: 0.0481146	Sterimol/B1: 2.50397	Sterimol/B2: 3.40537	Sterimol/B3: 3.83187
Sterimol/B4: 6.8961	Sterimol/L: 15.1966

Surface and Volume Properties
Accessible surface: 487.854	Positive charged surface: 303.032	Negative charged surface: 184.823	Volume: 247.875
Hydrophobic surface: 405.589	Hydrophilic surface: 82.265

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.