MMsINC Database Search


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MMsINC code: MMs02131518

Type: Neutral
Formula: C₁₄H₁₂N₂OS

SMILES:

S1CC(=O)N(C1c1ccccc1)c1cccnc1

InChI:

InChI=1/C14H12N2OS/c17-13-10-18-14(11-5-2-1-3-6-11)16(13)12-7-4-8-15-9-12/h1-9,14H,10H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3378 kcal/mol

Physical Properties
Molecular Weight: 256.329 g/mol	logS: -3.01219	SlogP: 2.9557	Reactive groups: 0

Topological Properties
Globularity: 0.292266	Sterimol/B1: 3.05776	Sterimol/B2: 4.63077	Sterimol/B3: 5.21091
Sterimol/B4: 5.90429	Sterimol/L: 10.9417

Surface and Volume Properties
Accessible surface: 444.994	Positive charged surface: 268.615	Negative charged surface: 176.379	Volume: 240.375
Hydrophobic surface: 353.876	Hydrophilic surface: 91.118

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.